4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid

C13H15N3O2S — CID 169364221

IUPAC4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid
SMILESCS/C(=N\c1ccccc1CCCC(=O)O)NC#N
InChIInChI=1S/C13H15N3O2S/c1-19-13(15-9-14)16-11-7-3-2-5-10(11)6-4-8-12(17)18/h2-3,5,7H,4,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyHFZLSNMMEYYLQC-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.52
Rot. Bonds5

About 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid

4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid (PubChem CID 169364221) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid
PubChem CID169364221
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid
SMILESCS/C(=N\c1ccccc1CCCC(=O)O)NC#N
InChIInChI=1S/C13H15N3O2S/c1-19-13(15-9-14)16-11-7-3-2-5-10(11)6-4-8-12(17)18/h2-3,5,7H,4,6,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyHFZLSNMMEYYLQC-UHFFFAOYSA-N
XLogP2.52
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate
CID 169360720
ethyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360189
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid
CID 169363895
methyl N'-[2-[benzyl(methyl)carbamoyl]phenyl]-N-cyanocarbamimidothioate
CID 169363023
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
methyl N-cyano-N'-[2-(pyrrolidine-1-carbonyl)phenyl]carbamimidothioate
CID 169360799
methyl N-cyano-N'-[2-(2-oxopyrrolidin-1-yl)phenyl]carbamimidothioate
CID 169362300
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate
CID 169362629
methyl N-cyano-N'-[2-(tetrazol-1-yl)phenyl]carbamimidothioate
CID 169360804
2-methylpropyl N-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoyl]amino]carbamate
CID 169363544
methyl 5-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]furan-2-carboxylate
CID 169363363

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid?
The IUPAC name of 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid (CID 169364221) is 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid is CS/C(=N\c1ccccc1CCCC(=O)O)NC#N.
What is the InChIKey of 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid?
The InChIKey is HFZLSNMMEYYLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-19-13(15-9-14)16-11-7-3-2-5-10(11)6-4-8-12(17)18/h2-3,5,7H,4,6,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid?
4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid has a molecular weight of 277.35 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]butanoic acid is sourced from PubChem (CID 169364221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).