4-carbamothioyl-2-methylbenzoic acid

C9H9NO2S — CID 87194457

IUPAC4-carbamothioyl-2-methylbenzoic acid
SMILESCc1cc(C(N)=S)ccc1C(=O)O
InChIInChI=1S/C9H9NO2S/c1-5-4-6(8(10)13)2-3-7(5)9(11)12/h2-4H,1H3,(H2,10,13)(H,11,12)
InChIKeyKNIUHHUZQLEHKP-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.33
Rot. Bonds2

About 4-carbamothioyl-2-methylbenzoic acid

4-carbamothioyl-2-methylbenzoic acid (PubChem CID 87194457) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 4-carbamothioyl-2-methylbenzoic acid.

Molecular Properties

Compound Name4-carbamothioyl-2-methylbenzoic acid
PubChem CID87194457
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name4-carbamothioyl-2-methylbenzoic acid
SMILESCc1cc(C(N)=S)ccc1C(=O)O
InChIInChI=1S/C9H9NO2S/c1-5-4-6(8(10)13)2-3-7(5)9(11)12/h2-4H,1H3,(H2,10,13)(H,11,12)
InChIKeyKNIUHHUZQLEHKP-UHFFFAOYSA-N
XLogP1.33
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-carbamothioyl-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-2-methylbenzoic acid?
The IUPAC name of 4-carbamothioyl-2-methylbenzoic acid (CID 87194457) is 4-carbamothioyl-2-methylbenzoic acid.
What is the SMILES notation for 4-carbamothioyl-2-methylbenzoic acid?
The canonical SMILES for 4-carbamothioyl-2-methylbenzoic acid is Cc1cc(C(N)=S)ccc1C(=O)O.
What is the InChIKey of 4-carbamothioyl-2-methylbenzoic acid?
The InChIKey is KNIUHHUZQLEHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-5-4-6(8(10)13)2-3-7(5)9(11)12/h2-4H,1H3,(H2,10,13)(H,11,12).
What are the key properties of 4-carbamothioyl-2-methylbenzoic acid?
4-carbamothioyl-2-methylbenzoic acid has a molecular weight of 195.24 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-2-methylbenzoic acid is sourced from PubChem (CID 87194457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).