methyl 4-(phenylcarbamothioylamino)benzoate

C15H14N2O2S — CID 872463

IUPACmethyl 4-(phenylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C15H14N2O2S/c1-19-14(18)11-7-9-13(10-8-11)17-15(20)16-12-5-3-2-4-6-12/h2-10H,1H3,(H2,16,17,20)
InChIKeyHWBPTCDFIKGROS-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.28
Rot. Bonds3

About methyl 4-(phenylcarbamothioylamino)benzoate

methyl 4-(phenylcarbamothioylamino)benzoate (PubChem CID 872463) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is methyl 4-(phenylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(phenylcarbamothioylamino)benzoate
PubChem CID872463
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Namemethyl 4-(phenylcarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C15H14N2O2S/c1-19-14(18)11-7-9-13(10-8-11)17-15(20)16-12-5-3-2-4-6-12/h2-10H,1H3,(H2,16,17,20)
InChIKeyHWBPTCDFIKGROS-UHFFFAOYSA-N
XLogP3.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(phenylcarbamothioylamino)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl 4-(benzoylamino)benzoate
CID 12914
4-Phenylacetylamino-benzoic acid methyl ester
CID 669121
4-((Aminocarbonyl)amino)benzoic acid
CID 80564
Ethyl 4-(3-benzoylthioureido)benzoate
CID 708478
Methyl 3-(methylcarbamothioylamino)benzoate
CID 727229
Methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 759219
Benzoic acid, 4-(((phenylamino)thioxomethyl)amino)-
CID 701031
4-(4-Ethoxycarbonylphenyl)-3-thiosemicarbazide
CID 2823865
Ethyl 4-(4-(dimethylamino)benzylamino)benzoate
CID 3243284
4-Thioureidobenzoic acid
CID 736216
Methyl 4-dimethylaminobenzoate
CID 70994
Methyl 4-methylaminobenzoate
CID 140375

Frequently Asked Questions

What is the IUPAC name of methyl 4-(phenylcarbamothioylamino)benzoate?
The IUPAC name of methyl 4-(phenylcarbamothioylamino)benzoate (CID 872463) is methyl 4-(phenylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 4-(phenylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 4-(phenylcarbamothioylamino)benzoate is COC(=O)c1ccc(NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of methyl 4-(phenylcarbamothioylamino)benzoate?
The InChIKey is HWBPTCDFIKGROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-19-14(18)11-7-9-13(10-8-11)17-15(20)16-12-5-3-2-4-6-12/h2-10H,1H3,(H2,16,17,20).
What are the key properties of methyl 4-(phenylcarbamothioylamino)benzoate?
methyl 4-(phenylcarbamothioylamino)benzoate has a molecular weight of 286.36 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(phenylcarbamothioylamino)benzoate is sourced from PubChem (CID 872463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).