ChemFOnt: Showing chemical card for Carbamimidothioic acid, methyl ester (CFc000236932)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:09:52 UTC

Chemfont ID

CFc000236932

Molecule Identification

Common Name

Carbamimidothioic acid, methyl ester

Definition

(methylsulfanyl)methanimidamide belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl). Based on a literature review very few articles have been published on (methylsulfanyl)methanimidamide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Methylsulphanyl)methanimidamide	Generator
S-Methylisothiourea	ChEMBL
2-Methyl-isothiourea	ChEMBL
2-Methyl-2-pseudothiourea	MeSH
2-Methylisothiourea	MeSH
S-Methyl isothiourea	MeSH
S-Methylisothiopseudouronium monohydrochloride	MeSH
S-Methylisothiopseudouronium mononitrate	MeSH
Bis(S-methylisothiouronium) sulfate	MeSH
Carbamimidothioic acid, methyl ester	MeSH
Methylisothiourea	MeSH
S-Methylisothiopseudouronium monohydrobromide	MeSH
S-Methylisothiopseudouronium sulfate (2:1)	MeSH
S-Methylisothiourea sulfate	MeSH
S-Methylisothiouronium	MeSH
Methylisothiuronium	MeSH
S-Methylisothiopseudouronium monohydroiodide	MeSH
S-Methylisothiopseudouronium phosphate (1:1)	MeSH
S-Methylthiourea	MeSH
2-Methyl-2-thiopseudourea	MeSH
S-Methylisothiopseudouronium	MeSH
S-Methylisothiopseudouronium sulfate	MeSH
S-Methylisothiopseudouronium sulfate (1:1)	MeSH
S-Methylthiopseudouronium iodide	MeSH
Methyl carbamimidothioate	MeSH
Pseudourea, 2-methyl-2-thio-, sulfate (2:1)	MeSH

Chemical Formula

C₂H₆N₂S

Average Molecular Weight

90.14

Monoisotopic Molecular Weight

90.025169375

IUPAC Name

(methylsulfanyl)methanimidamide

Traditional Name

methylsulfanylmethanimidamide

CAS Registry Number

Not Available

SMILES

CSC(N)=N

InChI Identifier

InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)

InChI Key

SDDKIZNHOCEXTF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isothioureas. These are organic compounds containing the isothiourea group, with the general structure R1SC(=NR2)N(R3)R4 (R1,R2,R3,R4=H, alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Isothioureas

Sub Class

Not Available

Direct Parent

Isothioureas

Alternative Parents

Substituents

Isothiourea
Sulfenyl compound
Carboximidamide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Imine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	6.3 g/L	ALOGPS
logP	-0.89	ALOGPS
logP	0.41	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Basic)	10.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.87 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	34.98 m³·mol⁻¹	ChemAxon
Polarizability	9.03 Å³	ChemAxon
Number of Rings	0	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

HMDB0257408

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4958

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 Carbamimidothioic acid, methyl ester (CFc000236932)

MOL for CFc000236932 (Carbamimidothioic acid, methyl ester)

3D MOL for CFc000236932 (Carbamimidothioic acid, methyl ester)

3D SDF for CFc000236932 (Carbamimidothioic acid, methyl ester)

3D-SDF for CFc000236932 (Carbamimidothioic acid, methyl ester)

PDB for CFc000236932 (Carbamimidothioic acid, methyl ester)

3D PDB for CFc000236932 (Carbamimidothioic acid, methyl ester)

SMILES for CFc000236932 (Carbamimidothioic acid, methyl ester)

INCHI for CFc000236932 (Carbamimidothioic acid, methyl ester)

Structure for CFc000236932 (Carbamimidothioic acid, methyl ester)

3D Structure for CFc000236932 (Carbamimidothioic acid, methyl ester)