3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide

C23H21N3O2S — CID 17233208

IUPAC3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C23H21N3O2S/c1-24-21(27)18-13-8-14-19(15-18)25-23(29)26-22(28)20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-15,20H,1H3,(H,24,27)(H2,25,26,28,29)
InChIKeyWRBGRSOGTMFTIV-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.69
Rot. Bonds5

About 3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide

3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide (PubChem CID 17233208) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide
PubChem CID17233208
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C23H21N3O2S/c1-24-21(27)18-13-8-14-19(15-18)25-23(29)26-22(28)20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-15,20H,1H3,(H,24,27)(H2,25,26,28,29)
InChIKeyWRBGRSOGTMFTIV-UHFFFAOYSA-N
XLogP3.69
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-acetylphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1346261
N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide
CID 17252411
N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide
CID 17204695
3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 43878011
N-methyl-3-(propanoylcarbamothioylamino)benzamide
CID 17233204
N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 54781270
methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate
CID 1048113
3-[(2,2-diphenylacetyl)amino]-N-(1-phenylethyl)benzamide
CID 43877741
N-[(4-hydroxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 4630986
3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43878077
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide?
The IUPAC name of 3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide (CID 17233208) is 3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide.
What is the SMILES notation for 3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide?
The canonical SMILES for 3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide is CNC(=O)c1cccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide?
The InChIKey is WRBGRSOGTMFTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-24-21(27)18-13-8-14-19(15-18)25-23(29)26-22(28)20(16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-15,20H,1H3,(H,24,27)(H2,25,26,28,29).
What are the key properties of 3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide?
3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide has a molecular weight of 403.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide is sourced from PubChem (CID 17233208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).