3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid

C11H12N4O2S — CID 169363895

IUPAC3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid
SMILESCNc1c(/N=C(/NC#N)SC)cccc1C(=O)O
InChIInChI=1S/C11H12N4O2S/c1-13-9-7(10(16)17)4-3-5-8(9)15-11(18-2)14-6-12/h3-5,13H,1-2H3,(H,14,15)(H,16,17)
InChIKeyNVIBJOICSXPJFK-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.85
Rot. Bonds3

About 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid

3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid (PubChem CID 169363895) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid.

Molecular Properties

Compound Name3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid
PubChem CID169363895
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid
SMILESCNc1c(/N=C(/NC#N)SC)cccc1C(=O)O
InChIInChI=1S/C11H12N4O2S/c1-13-9-7(10(16)17)4-3-5-8(9)15-11(18-2)14-6-12/h3-5,13H,1-2H3,(H,14,15)(H,16,17)
InChIKeyNVIBJOICSXPJFK-UHFFFAOYSA-N
XLogP1.85
TPSA97.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid
CID 169364570
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
CID 169364868
methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169360799
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
4-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
CID 169364355
4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid
CID 169364221
methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate
CID 169363223
methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
CID 169363049
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid
CID 169364615
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methylbenzoate
CID 169360202
methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate
CID 169361170

Frequently Asked Questions

What is the IUPAC name of 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid?
The IUPAC name of 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid (CID 169363895) is 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid.
What is the SMILES notation for 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid?
The canonical SMILES for 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid is CNc1c(/N=C(/NC#N)SC)cccc1C(=O)O.
What is the InChIKey of 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid?
The InChIKey is NVIBJOICSXPJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-13-9-7(10(16)17)4-3-5-8(9)15-11(18-2)14-6-12/h3-5,13H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid?
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid has a molecular weight of 264.31 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid is sourced from PubChem (CID 169363895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).