3-(benzylcarbamothioylamino)benzoic acid

C15H14N2O2S — CID 855802

IUPAC3-(benzylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NCc2ccccc2)c1
InChIInChI=1S/C15H14N2O2S/c18-14(19)12-7-4-8-13(9-12)17-15(20)16-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,18,19)(H2,16,17,20)
InChIKeyVRMSFIFGLBOSRF-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.87
Rot. Bonds4

About 3-(benzylcarbamothioylamino)benzoic acid

3-(benzylcarbamothioylamino)benzoic acid (PubChem CID 855802) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-(benzylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name3-(benzylcarbamothioylamino)benzoic acid
PubChem CID855802
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name3-(benzylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1cccc(NC(=S)NCc2ccccc2)c1
InChIInChI=1S/C15H14N2O2S/c18-14(19)12-7-4-8-13(9-12)17-15(20)16-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,18,19)(H2,16,17,20)
InChIKeyVRMSFIFGLBOSRF-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 3-(benzylcarbamothioylamino)benzoic acid?
The IUPAC name of 3-(benzylcarbamothioylamino)benzoic acid (CID 855802) is 3-(benzylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 3-(benzylcarbamothioylamino)benzoic acid?
The canonical SMILES for 3-(benzylcarbamothioylamino)benzoic acid is O=C(O)c1cccc(NC(=S)NCc2ccccc2)c1.
What is the InChIKey of 3-(benzylcarbamothioylamino)benzoic acid?
The InChIKey is VRMSFIFGLBOSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c18-14(19)12-7-4-8-13(9-12)17-15(20)16-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-(benzylcarbamothioylamino)benzoic acid?
3-(benzylcarbamothioylamino)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 3-(benzylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 855802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).