5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid

C15H18N4O2S — CID 169360668

IUPAC5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid
SMILESCS/C(=N\c1ccc(N2CCCCC2)c(C(=O)O)c1)NC#N
InChIInChI=1S/C15H18N4O2S/c1-22-15(17-10-16)18-11-5-6-13(12(9-11)14(20)21)19-7-3-2-4-8-19/h5-6,9H,2-4,7-8H2,1H3,(H,17,18)(H,20,21)
InChIKeyWXYAPBQGHNIMKP-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.80
Rot. Bonds3

About 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid

5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid (PubChem CID 169360668) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid.

Molecular Properties

Compound Name5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid
PubChem CID169360668
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid
SMILESCS/C(=N\c1ccc(N2CCCCC2)c(C(=O)O)c1)NC#N
InChIInChI=1S/C15H18N4O2S/c1-22-15(17-10-16)18-11-5-6-13(12(9-11)14(20)21)19-7-3-2-4-8-19/h5-6,9H,2-4,7-8H2,1H3,(H,17,18)(H,20,21)
InChIKeyWXYAPBQGHNIMKP-UHFFFAOYSA-N
XLogP2.80
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(3-methylpiperidin-1-yl)benzoic acid
CID 169361131
methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate
CID 169361999
4-(azepan-1-yl)-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
CID 169361009
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-(diethylamino)benzoic acid
CID 169361128
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-hydroxy-3-nitrobenzoic acid
CID 169362331
methyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate
CID 169362227
3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
CID 169360871
methyl N-cyano-N'-(2,3-dihydro-1H-indol-5-yl)carbamimidothioate
CID 169363510
methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169360799
methyl N'-[4-chloro-3-(propylcarbamoyl)phenyl]-N-cyanocarbamimidothioate
CID 169360734

Frequently Asked Questions

What is the IUPAC name of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid?
The IUPAC name of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid (CID 169360668) is 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid.
What is the SMILES notation for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid?
The canonical SMILES for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid is CS/C(=N\c1ccc(N2CCCCC2)c(C(=O)O)c1)NC#N.
What is the InChIKey of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid?
The InChIKey is WXYAPBQGHNIMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-22-15(17-10-16)18-11-5-6-13(12(9-11)14(20)21)19-7-3-2-4-8-19/h5-6,9H,2-4,7-8H2,1H3,(H,17,18)(H,20,21).
What are the key properties of 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid?
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid has a molecular weight of 318.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-piperidin-1-ylbenzoic acid is sourced from PubChem (CID 169360668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).