3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid

C12H11N3O2S — CID 169360871

IUPAC3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
SMILESCS/C(=N\c1ccc(C=CC(=O)O)cc1)NC#N
InChIInChI=1S/C12H11N3O2S/c1-18-12(14-8-13)15-10-5-2-9(3-6-10)4-7-11(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKeyXUQMTFPKSIREPQ-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.21
Rot. Bonds3

About 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid

3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid (PubChem CID 169360871) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
PubChem CID169360871
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
SMILESCS/C(=N\c1ccc(C=CC(=O)O)cc1)NC#N
InChIInChI=1S/C12H11N3O2S/c1-18-12(14-8-13)15-10-5-2-9(3-6-10)4-7-11(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKeyXUQMTFPKSIREPQ-UHFFFAOYSA-N
XLogP2.21
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.21
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid
CID 169361927
methyl N'-[4-(butanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169363160
methyl N-cyano-N'-[4-[(2-phenoxyacetyl)amino]phenyl]carbamimidothioate
CID 169364117
methyl N-cyano-N'-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]carbamimidothioate
CID 169363848
methyl N-cyano-N'-(4-piperidin-3-ylphenyl)carbamimidothioate
CID 169364319
methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
methyl N'-[4-(benzylamino)phenyl]-N-cyanocarbamimidothioate
CID 169361139
methyl 5-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]furan-2-carboxylate
CID 169361519
methyl N-cyano-N'-[4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]carbamimidothioate
CID 169362003
methyl N-cyano-N'-[4-(dimethylcarbamoyl)-3-methylphenyl]carbamimidothioate
CID 129132016
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid (CID 169360871) is 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid is CS/C(=N\c1ccc(C=CC(=O)O)cc1)NC#N.
What is the InChIKey of 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid?
The InChIKey is XUQMTFPKSIREPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-18-12(14-8-13)15-10-5-2-9(3-6-10)4-7-11(16)17/h2-7H,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid?
3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid has a molecular weight of 261.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 169360871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).