4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid

C16H20N4O2S — CID 169361009

IUPAC4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
SMILESCS/C(=N\c1cc(C(=O)O)ccc1N1CCCCCC1)NC#N
InChIInChI=1S/C16H20N4O2S/c1-23-16(18-11-17)19-13-10-12(15(21)22)6-7-14(13)20-8-4-2-3-5-9-20/h6-7,10H,2-5,8-9H2,1H3,(H,18,19)(H,21,22)
InChIKeyNYDXDCQDEQVVQP-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.19
Rot. Bonds3

About 4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid

4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid (PubChem CID 169361009) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
PubChem CID169361009
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
SMILESCS/C(=N\c1cc(C(=O)O)ccc1N1CCCCCC1)NC#N
InChIInChI=1S/C16H20N4O2S/c1-23-16(18-11-17)19-13-10-12(15(21)22)6-7-14(13)20-8-4-2-3-5-9-20/h6-7,10H,2-5,8-9H2,1H3,(H,18,19)(H,21,22)
InChIKeyNYDXDCQDEQVVQP-UHFFFAOYSA-N
XLogP3.19
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
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

methyl N'-[2-(azepan-1-yl)-5-methylphenyl]-N-cyanocarbamimidothioate
CID 169361652
methyl N-cyano-N'-(5-cyano-2-piperidin-1-ylphenyl)carbamimidothioate
CID 169364058
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid
CID 169360668
methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate
CID 169361999
3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-(azepan-1-yl)benzoic acid
CID 168602247
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 169361131
methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate
CID 169361170
methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169360799
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate
CID 169362300
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid
CID 169338216

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid?
The IUPAC name of 4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid (CID 169361009) is 4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid.
What is the SMILES notation for 4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid?
The canonical SMILES for 4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid is CS/C(=N\c1cc(C(=O)O)ccc1N1CCCCCC1)NC#N.
What is the InChIKey of 4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid?
The InChIKey is NYDXDCQDEQVVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-23-16(18-11-17)19-13-10-12(15(21)22)6-7-14(13)20-8-4-2-3-5-9-20/h6-7,10H,2-5,8-9H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid?
4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid has a molecular weight of 332.43 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid is sourced from PubChem (CID 169361009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).