4-[(N-cyano-N'-phenylcarbamimidoyl)sulfanylmethyl]benzoic acid

C16H13N3O2S — CID 5153783

IUPAC4-[(N-cyano-N'-phenylcarbamimidoyl)sulfanylmethyl]benzoic acid
SMILESN#CN/C(=N\c1ccccc1)SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13N3O2S/c17-11-18-16(19-14-4-2-1-3-5-14)22-10-12-6-8-13(9-7-12)15(20)21/h1-9H,10H2,(H,18,19)(H,20,21)
InChIKeyIEYYHPDRNFTJJI-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.38
Rot. Bonds4

About 4-[(N-cyano-N'-phenylcarbamimidoyl)sulfanylmethyl]benzoic acid

4-[(N-cyano-N'-phenylcarbamimidoyl)sulfanylmethyl]benzoic acid (PubChem CID 5153783) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 4-[(N-cyano-N'-phenylcarbamimidoyl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(N-cyano-N'-phenylcarbamimidoyl)sulfanylmethyl]benzoic acid
PubChem CID5153783
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name4-[(N-cyano-N'-phenylcarbamimidoyl)sulfanylmethyl]benzoic acid
SMILESN#CN/C(=N\c1ccccc1)SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H13N3O2S/c17-11-18-16(19-14-4-2-1-3-5-14)22-10-12-6-8-13(9-7-12)15(20)21/h1-9H,10H2,(H,18,19)(H,20,21)
InChIKeyIEYYHPDRNFTJJI-UHFFFAOYSA-N
XLogP3.38
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.38
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

3-(4-Oxo-4,5-dihydro-thiazol-2-ylamino)-benzoic acid
CID 135410707
4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135468531
3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923074
4-[2-(2-Chloro-phenylimino)-4-oxo-thiazolidin-5-ylidenemethyl]-benzoic acid
CID 135470927
4-[(2-Anilino-2-oxoethyl)sulfanylmethyl]benzoic acid
CID 802354
4-{[(5-Cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]methyl}benzoic acid
CID 135734203
3-Guanidino-4-(methylsulfinylmethyl)benzoic acid
CID 506099
Benzoic Acid deriv. 178
CID 506100
4-({[(Cyanoimino)(2-fluoroanilino)methyl]sulfanyl}methyl)benzoic acid
CID 3351656
4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid
CID 3837215
3-(2-Ethyl-isothioureido)-benzoic acid; hydriodide
CID 10823019
3-[[Amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide
CID 45260409

Frequently Asked Questions

What is the IUPAC name of 4-[(N-cyano-N'-phenylcarbamimidoyl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(N-cyano-N'-phenylcarbamimidoyl)sulfanylmethyl]benzoic acid (CID 5153783) is 4-[(N-cyano-N'-phenylcarbamimidoyl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(N-cyano-N'-phenylcarbamimidoyl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(N-cyano-N'-phenylcarbamimidoyl)sulfanylmethyl]benzoic acid is N#CN/C(=N\c1ccccc1)SCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(N-cyano-N'-phenylcarbamimidoyl)sulfanylmethyl]benzoic acid?
The InChIKey is IEYYHPDRNFTJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c17-11-18-16(19-14-4-2-1-3-5-14)22-10-12-6-8-13(9-7-12)15(20)21/h1-9H,10H2,(H,18,19)(H,20,21).
What are the key properties of 4-[(N-cyano-N'-phenylcarbamimidoyl)sulfanylmethyl]benzoic acid?
4-[(N-cyano-N'-phenylcarbamimidoyl)sulfanylmethyl]benzoic acid has a molecular weight of 311.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-cyano-N'-phenylcarbamimidoyl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 5153783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).