3-(methylcarbamothioylamino)benzoic acid

C9H10N2O2S — CID 893266

IUPAC3-(methylcarbamothioylamino)benzoic acid
SMILESCNC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C9H10N2O2S/c1-10-9(14)11-7-4-2-3-6(5-7)8(12)13/h2-5H,1H3,(H,12,13)(H2,10,11,14)
InChIKeyODHWMFCPGPDGOA-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.30
Rot. Bonds2

About 3-(methylcarbamothioylamino)benzoic acid

3-(methylcarbamothioylamino)benzoic acid (PubChem CID 893266) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 3-(methylcarbamothioylamino)benzoic acid.

Molecular Properties

Compound Name3-(methylcarbamothioylamino)benzoic acid
PubChem CID893266
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name3-(methylcarbamothioylamino)benzoic acid
SMILESCNC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C9H10N2O2S/c1-10-9(14)11-7-4-2-3-6(5-7)8(12)13/h2-5H,1H3,(H,12,13)(H2,10,11,14)
InChIKeyODHWMFCPGPDGOA-UHFFFAOYSA-N
XLogP1.30
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(methylcarbamothioylamino)benzoic 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 3-(methylcarbamothioylamino)benzoic acid?
The IUPAC name of 3-(methylcarbamothioylamino)benzoic acid (CID 893266) is 3-(methylcarbamothioylamino)benzoic acid.
What is the SMILES notation for 3-(methylcarbamothioylamino)benzoic acid?
The canonical SMILES for 3-(methylcarbamothioylamino)benzoic acid is CNC(=S)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(methylcarbamothioylamino)benzoic acid?
The InChIKey is ODHWMFCPGPDGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-10-9(14)11-7-4-2-3-6(5-7)8(12)13/h2-5H,1H3,(H,12,13)(H2,10,11,14).
What are the key properties of 3-(methylcarbamothioylamino)benzoic acid?
3-(methylcarbamothioylamino)benzoic acid has a molecular weight of 210.26 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylcarbamothioylamino)benzoic acid is sourced from PubChem (CID 893266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).