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

C22H18N4O2S — CID 169364570

IUPAC3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid
SMILESCS/C(=N\c1cccc(C(=O)O)c1Nc1ccccc1-c1ccccc1)NC#N
InChIInChI=1S/C22H18N4O2S/c1-29-22(24-14-23)26-19-13-7-11-17(21(27)28)20(19)25-18-12-6-5-10-16(18)15-8-3-2-4-9-15/h2-13,25H,1H3,(H,24,26)(H,27,28)
InChIKeyPGWQJAXKOOCQSN-UHFFFAOYSA-N
MW402.48 g/mol
LogP5.22
Rot. Bonds5

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

3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid (PubChem CID 169364570) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid.

Molecular Properties

Compound Name3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid
PubChem CID169364570
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC Name3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid
SMILESCS/C(=N\c1cccc(C(=O)O)c1Nc1ccccc1-c1ccccc1)NC#N
InChIInChI=1S/C22H18N4O2S/c1-29-22(24-14-23)26-19-13-7-11-17(21(27)28)20(19)25-18-12-6-5-10-16(18)15-8-3-2-4-9-15/h2-13,25H,1H3,(H,24,26)(H,27,28)
InChIKeyPGWQJAXKOOCQSN-UHFFFAOYSA-N
XLogP5.22
TPSA97.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 55.22
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-(methylamino)benzoic acid
CID 169363895
methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
CID 169364868
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
methyl N-cyano-N'-[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl]carbamimidothioate
CID 169363223
methyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate
CID 169360690
methyl N-cyano-N'-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169362063
3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-(2-phenylanilino)benzoic acid
CID 172980124
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid
CID 169364221
methyl N-cyano-N'-[3-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]carbamimidothioate
CID 169362064
methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate
CID 169360715

Frequently Asked Questions

What is the IUPAC name of 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid?
The IUPAC name of 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid (CID 169364570) is 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid.
What is the SMILES notation for 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid?
The canonical SMILES for 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid is CS/C(=N\c1cccc(C(=O)O)c1Nc1ccccc1-c1ccccc1)NC#N.
What is the InChIKey of 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid?
The InChIKey is PGWQJAXKOOCQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-29-22(24-14-23)26-19-13-7-11-17(21(27)28)20(19)25-18-12-6-5-10-16(18)15-8-3-2-4-9-15/h2-13,25H,1H3,(H,24,26)(H,27,28).
What are the key properties of 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid?
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid has a molecular weight of 402.48 g/mol, XLogP of 5.22, 5 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-(2-phenylanilino)benzoic acid is sourced from PubChem (CID 169364570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).