2-(phenylcarbamothioylamino)benzoic acid

C14H12N2O2S — CID 726415

IUPAC2-(phenylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1ccccc1NC(=S)Nc1ccccc1
InChIInChI=1S/C14H12N2O2S/c17-13(18)11-8-4-5-9-12(11)16-14(19)15-10-6-2-1-3-7-10/h1-9H,(H,17,18)(H2,15,16,19)
InChIKeyDMGXHAJMRPAATB-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.19
Rot. Bonds3

About 2-(phenylcarbamothioylamino)benzoic acid

2-(phenylcarbamothioylamino)benzoic acid (PubChem CID 726415) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-(phenylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name2-(phenylcarbamothioylamino)benzoic acid
PubChem CID726415
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name2-(phenylcarbamothioylamino)benzoic acid
SMILESO=C(O)c1ccccc1NC(=S)Nc1ccccc1
InChIInChI=1S/C14H12N2O2S/c17-13(18)11-8-4-5-9-12(11)16-14(19)15-10-6-2-1-3-7-10/h1-9H,(H,17,18)(H2,15,16,19)
InChIKeyDMGXHAJMRPAATB-UHFFFAOYSA-N
XLogP3.19
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Mefenamic Acid
CID 4044
Flufenamic Acid
CID 3371
N-Phenylanthranilic Acid
CID 4386
Enfenamic Acid
CID 31635
N-acetylanthranilic acid
CID 6971
2-(Benzoylamino)benzoic acid
CID 68482
N-Benzoylanthranilate
CID 5091716
Diphenylamine-2,2'-dicarboxylic acid
CID 11371
2-(Methylamino)benzoic acid
CID 67069
N-(3-Methylphenyl)anthranilic acid
CID 85472
N-(4-Methylphenyl)anthranilic acid
CID 152155
2-((3-Carboxyphenyl)amino)benzoic acid
CID 97298

Frequently Asked Questions

What is the IUPAC name of 2-(phenylcarbamothioylamino)benzoic acid?
The IUPAC name of 2-(phenylcarbamothioylamino)benzoic acid (CID 726415) is 2-(phenylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 2-(phenylcarbamothioylamino)benzoic acid?
The canonical SMILES for 2-(phenylcarbamothioylamino)benzoic acid is O=C(O)c1ccccc1NC(=S)Nc1ccccc1.
What is the InChIKey of 2-(phenylcarbamothioylamino)benzoic acid?
The InChIKey is DMGXHAJMRPAATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c17-13(18)11-8-4-5-9-12(11)16-14(19)15-10-6-2-1-3-7-10/h1-9H,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(phenylcarbamothioylamino)benzoic acid?
2-(phenylcarbamothioylamino)benzoic acid has a molecular weight of 272.33 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 726415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).