4-[(phenylcarbamothioylamino)methyl]benzoic acid

C15H14N2O2S — CID 878951

IUPAC4-[(phenylcarbamothioylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C15H14N2O2S/c18-14(19)12-8-6-11(7-9-12)10-16-15(20)17-13-4-2-1-3-5-13/h1-9H,10H2,(H,18,19)(H2,16,17,20)
InChIKeyALCIWUZRFUTUMI-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.87
Rot. Bonds4

About 4-[(phenylcarbamothioylamino)methyl]benzoic acid

4-[(phenylcarbamothioylamino)methyl]benzoic acid (PubChem CID 878951) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-[(phenylcarbamothioylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(phenylcarbamothioylamino)methyl]benzoic acid
PubChem CID878951
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name4-[(phenylcarbamothioylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C15H14N2O2S/c18-14(19)12-8-6-11(7-9-12)10-16-15(20)17-13-4-2-1-3-5-13/h1-9H,10H2,(H,18,19)(H2,16,17,20)
InChIKeyALCIWUZRFUTUMI-UHFFFAOYSA-N
XLogP2.87
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(phenylcarbamothioylamino)methyl]benzoic acid?
The IUPAC name of 4-[(phenylcarbamothioylamino)methyl]benzoic acid (CID 878951) is 4-[(phenylcarbamothioylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(phenylcarbamothioylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(phenylcarbamothioylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 4-[(phenylcarbamothioylamino)methyl]benzoic acid?
The InChIKey is ALCIWUZRFUTUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c18-14(19)12-8-6-11(7-9-12)10-16-15(20)17-13-4-2-1-3-5-13/h1-9H,10H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[(phenylcarbamothioylamino)methyl]benzoic acid?
4-[(phenylcarbamothioylamino)methyl]benzoic acid has a molecular weight of 286.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(phenylcarbamothioylamino)methyl]benzoic acid is sourced from PubChem (CID 878951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).