methyl 3-(methylcarbamothioylamino)benzoate

C10H12N2O2S — CID 727229

IUPACmethyl 3-(methylcarbamothioylamino)benzoate
SMILESCNC(=S)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C10H12N2O2S/c1-11-10(15)12-8-5-3-4-7(6-8)9(13)14-2/h3-6H,1-2H3,(H2,11,12,15)
InChIKeyHFTKNODXKCMXOH-UHFFFAOYSA-N
MW224.28 g/mol
LogP1.39
Rot. Bonds2

About methyl 3-(methylcarbamothioylamino)benzoate

methyl 3-(methylcarbamothioylamino)benzoate (PubChem CID 727229) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is methyl 3-(methylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(methylcarbamothioylamino)benzoate
PubChem CID727229
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Namemethyl 3-(methylcarbamothioylamino)benzoate
SMILESCNC(=S)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C10H12N2O2S/c1-11-10(15)12-8-5-3-4-7(6-8)9(13)14-2/h3-6H,1-2H3,(H2,11,12,15)
InChIKeyHFTKNODXKCMXOH-UHFFFAOYSA-N
XLogP1.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(methylcarbamothioylamino)benzoate 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 methyl 3-(methylcarbamothioylamino)benzoate?
The IUPAC name of methyl 3-(methylcarbamothioylamino)benzoate (CID 727229) is methyl 3-(methylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 3-(methylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 3-(methylcarbamothioylamino)benzoate is CNC(=S)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(methylcarbamothioylamino)benzoate?
The InChIKey is HFTKNODXKCMXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-11-10(15)12-8-5-3-4-7(6-8)9(13)14-2/h3-6H,1-2H3,(H2,11,12,15).
What are the key properties of methyl 3-(methylcarbamothioylamino)benzoate?
methyl 3-(methylcarbamothioylamino)benzoate has a molecular weight of 224.28 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methylcarbamothioylamino)benzoate is sourced from PubChem (CID 727229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).