ChemFOnt: Showing chemical card for (3-(Tert-Butoxyimino-methyl)-4-chloro-phenyl)-thiocarbamic acid, O-isopropyl ester (CFc000238904)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:13:32 UTC

Chemfont ID

CFc000238904

Molecule Identification

Common Name

(3-(Tert-Butoxyimino-methyl)-4-chloro-phenyl)-thiocarbamic acid, O-isopropyl ester

Definition

(3-(tert-Butoxyimino-methyl)-4-chloro-phenyl)-thiocarbamic acid, O-isopropyl ester belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review very few articles have been published on (3-(tert-Butoxyimino-methyl)-4-chloro-phenyl)-thiocarbamic acid, O-isopropyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3-(Tert-butoxyimino-methyl)-4-chloro-phenyl)-thiocarbamate, O-isopropyl ester	Generator

Chemical Formula

C₁₅H₂₁ClN₂O₂S

Average Molecular Weight

328.86

Monoisotopic Molecular Weight

328.1012268

IUPAC Name

N-(3-{[(tert-butoxy)imino]methyl}-4-chlorophenyl)(propan-2-yloxy)carbothioamide

Traditional Name

N-{3-[(tert-butoxyimino)methyl]-4-chlorophenyl}isopropoxycarbothioamide

CAS Registry Number

Not Available

SMILES

CC(C)OC(=S)NC1=CC(C=NOC(C)(C)C)=C(Cl)C=C1

InChI Identifier

InChI=1S/C15H21ClN2O2S/c1-10(2)19-14(21)18-12-6-7-13(16)11(8-12)9-17-20-15(3,4)5/h6-10H,1-5H3,(H,18,21)

InChI Key

RCXQHLSNKCYCLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Chlorobenzene
Aryl halide
Aryl chloride
Thiocarbamic acid ester
Thiocarbamic acid derivative
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00076 g/L	ALOGPS
logP	4.51	ALOGPS
logP	5.25	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	6.41	ChemAxon
pKa (Strongest Basic)	2.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	42.85 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.2 m³·mol⁻¹	ChemAxon
Polarizability	35.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0259385

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2272511

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

371341

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (3-(Tert-Butoxyimino-methyl)-4-chloro-phenyl)-thiocarbamic acid, O-isopropyl ester (CFc000238904)

MOL for CFc000238904 ((3-(Tert-Butoxyimino-methyl)-4-chloro-phenyl)-thiocarbamic acid, O-isopropyl ester)

3D MOL for CFc000238904 ((3-(Tert-Butoxyimino-methyl)-4-chloro-phenyl)-thiocarbamic acid, O-isopropyl ester)

3D SDF for CFc000238904 ((3-(Tert-Butoxyimino-methyl)-4-chloro-phenyl)-thiocarbamic acid, O-isopropyl ester)

3D-SDF for CFc000238904 ((3-(Tert-Butoxyimino-methyl)-4-chloro-phenyl)-thiocarbamic acid, O-isopropyl ester)

PDB for CFc000238904 ((3-(Tert-Butoxyimino-methyl)-4-chloro-phenyl)-thiocarbamic acid, O-isopropyl ester)

3D PDB for CFc000238904 ((3-(Tert-Butoxyimino-methyl)-4-chloro-phenyl)-thiocarbamic acid, O-isopropyl ester)

SMILES for CFc000238904 ((3-(Tert-Butoxyimino-methyl)-4-chloro-phenyl)-thiocarbamic acid, O-isopropyl ester)

INCHI for CFc000238904 ((3-(Tert-Butoxyimino-methyl)-4-chloro-phenyl)-thiocarbamic acid, O-isopropyl ester)

Structure for CFc000238904 ((3-(Tert-Butoxyimino-methyl)-4-chloro-phenyl)-thiocarbamic acid, O-isopropyl ester)

3D Structure for CFc000238904 ((3-(Tert-Butoxyimino-methyl)-4-chloro-phenyl)-thiocarbamic acid, O-isopropyl ester)