ChemFOnt: Showing chemical card for 2-amino-N-(2,2,4,4-tetramethyl-1-oxo-1λ⁴-thietan-3-yl)propanimidic acid (CFc000161968)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:51:37 UTC

Chemfont ID

CFc000161968

Molecule Identification

Common Name

2-amino-N-(2,2,4,4-tetramethyl-1-oxo-1λ⁴-thietan-3-yl)propanimidic acid

Definition

2-amino-N-(2,2,4,4-tetramethyl-1-oxo-1λ⁴-thietan-3-yl)propanimidic acid belongs to the class of organic compounds known as thietanes. These are heterocyclic compounds containing a saturated four-member ring with three carbon atoms and one sulfur atom. Based on a literature review a significant number of articles have been published on 2-amino-N-(2,2,4,4-tetramethyl-1-oxo-1λ⁴-thietan-3-yl)propanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-N-(2,2,4,4-tetramethyl-1-oxo-1-thietan-3-yl)propanimidate	Generator
2-amino-N-(2,2,4,4-Tetramethyl-1-oxo-1λ⁴-thietan-3-yl)propanimidate	Generator

Chemical Formula

C₁₀H₂₀N₂O₂S

Average Molecular Weight

232.34

Monoisotopic Molecular Weight

232.124549066

IUPAC Name

2-amino-N-(2,2,4,4-tetramethyl-1-oxo-1lambda4-thietan-3-yl)propanimidic acid

Traditional Name

2-amino-N-(2,2,4,4-tetramethyl-1-oxo-1lambda4-thietan-3-yl)propanimidic acid

CAS Registry Number

Not Available

SMILES

CC(N)C(O)=NC1C(C)(C)S(=O)C1(C)C

InChI Identifier

InChI=1S/C10H20N2O2S/c1-6(11)7(13)12-8-9(2,3)15(14)10(8,4)5/h6,8H,11H2,1-5H3,(H,12,13)

InChI Key

PWQJVLRDVBBZAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thietanes. These are heterocyclic compounds containing a saturated four-member ring with three carbon atoms and one sulfur atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thietanes

Sub Class

Not Available

Direct Parent

Thietanes

Alternative Parents

Substituents

Thietane
Sulfoxide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfinyl compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	12.7 g/L	ALOGPS
logP	0.76	ALOGPS
logP	-2	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	1.85	ChemAxon
pKa (Strongest Basic)	9.37	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.14 m³·mol⁻¹	ChemAxon
Polarizability	24.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0181560

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-amino-N-(2,2,4,4-tetramethyl-1-oxo-1λ⁴-thietan-3-yl)propanimidic acid (CFc000161968)

MOL for CFc000161968 (2-amino-N-(2,2,4,4-tetramethyl-1-oxo-1λ⁴-thietan-3-yl)propanimidic acid)

3D MOL for CFc000161968 (2-amino-N-(2,2,4,4-tetramethyl-1-oxo-1λ⁴-thietan-3-yl)propanimidic acid)

3D SDF for CFc000161968 (2-amino-N-(2,2,4,4-tetramethyl-1-oxo-1λ⁴-thietan-3-yl)propanimidic acid)

3D-SDF for CFc000161968 (2-amino-N-(2,2,4,4-tetramethyl-1-oxo-1λ⁴-thietan-3-yl)propanimidic acid)

PDB for CFc000161968 (2-amino-N-(2,2,4,4-tetramethyl-1-oxo-1λ⁴-thietan-3-yl)propanimidic acid)

3D PDB for CFc000161968 (2-amino-N-(2,2,4,4-tetramethyl-1-oxo-1λ⁴-thietan-3-yl)propanimidic acid)

SMILES for CFc000161968 (2-amino-N-(2,2,4,4-tetramethyl-1-oxo-1λ⁴-thietan-3-yl)propanimidic acid)

INCHI for CFc000161968 (2-amino-N-(2,2,4,4-tetramethyl-1-oxo-1λ⁴-thietan-3-yl)propanimidic acid)

Structure for CFc000161968 (2-amino-N-(2,2,4,4-tetramethyl-1-oxo-1λ⁴-thietan-3-yl)propanimidic acid)

3D Structure for CFc000161968 (2-amino-N-(2,2,4,4-tetramethyl-1-oxo-1λ⁴-thietan-3-yl)propanimidic acid)