methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate

C23H20N2O3S — CID 1048113

IUPACmethyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H20N2O3S/c1-28-22(27)18-12-14-19(15-13-18)24-23(29)25-21(26)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3,(H2,24,25,26,29)
InChIKeyIKOISXKOKJTCBS-UHFFFAOYSA-N
MW404.49 g/mol
LogP4.12
Rot. Bonds5

About methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate

methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate (PubChem CID 1048113) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate
PubChem CID1048113
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Namemethyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H20N2O3S/c1-28-22(27)18-12-14-19(15-13-18)24-23(29)25-21(26)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3,(H2,24,25,26,29)
InChIKeyIKOISXKOKJTCBS-UHFFFAOYSA-N
XLogP4.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]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

N-[(4-hydroxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 4630986
N-[(4-fluorophenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1048111
N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide
CID 4634604
N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 54781270
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4940733
N-[(3-acetylphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1346261
2,2-diphenyl-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide
CID 1300022
3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide
CID 17233208
N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4631517
methyl 4-[(2,3-dibromo-3-phenylpropanoyl)amino]benzoate
CID 2788222
methyl 4-(2,3,3-triphenylpropanoylamino)benzoate
CID 2787213
methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 4628169

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate (CID 1048113) is methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate is COC(=O)c1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate?
The InChIKey is IKOISXKOKJTCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-28-22(27)18-12-14-19(15-13-18)24-23(29)25-21(26)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3,(H2,24,25,26,29).
What are the key properties of methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate?
methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate has a molecular weight of 404.49 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate is sourced from PubChem (CID 1048113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).