2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide

C24H23N3O2S — CID 4930713

IUPAC2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide
SMILESCN(C(=S)NC(=O)c1ccccc1)c1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C24H23N3O2S/c1-27(24(30)26-22(28)19-12-6-3-7-13-19)21-15-9-8-14-20(21)23(29)25-17-16-18-10-4-2-5-11-18/h2-15H,16-17H2,1H3,(H,25,29)(H,26,28,30)
InChIKeyDTIBFYWSLQEOMP-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.81
Rot. Bonds6

About 2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide

2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide (PubChem CID 4930713) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide
PubChem CID4930713
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide
SMILESCN(C(=S)NC(=O)c1ccccc1)c1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C24H23N3O2S/c1-27(24(30)26-22(28)19-12-6-3-7-13-19)21-15-9-8-14-20(21)23(29)25-17-16-18-10-4-2-5-11-18/h2-15H,16-17H2,1H3,(H,25,29)(H,26,28,30)
InChIKeyDTIBFYWSLQEOMP-UHFFFAOYSA-N
XLogP3.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 4930697
3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343078
2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate
CID 4947360
2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide
CID 6233706
N-methyl-N-[2-(2-phenylethylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 4922676
N-benzyl-2-[[4-(2-methoxyethoxy)benzoyl]carbamothioyl-methylamino]benzamide
CID 17353821
5-bromo-N-methyl-N-[2-(2-phenylethylcarbamoyl)phenyl]furan-2-carboxamide
CID 4683297
2-[methyl-(2-naphthalen-1-ylacetyl)amino]-N-(2-phenylethyl)benzamide
CID 4930560
N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide
CID 4930882
N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide
CID 4930929
2-[(3-butoxybenzoyl)-methylamino]-N-(2-phenylethyl)benzamide
CID 4956550
4-chloro-N-methyl-3-nitro-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 4930557

Frequently Asked Questions

What is the IUPAC name of 2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide (CID 4930713) is 2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide is CN(C(=S)NC(=O)c1ccccc1)c1ccccc1C(=O)NCCc1ccccc1.
What is the InChIKey of 2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide?
The InChIKey is DTIBFYWSLQEOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-27(24(30)26-22(28)19-12-6-3-7-13-19)21-15-9-8-14-20(21)23(29)25-17-16-18-10-4-2-5-11-18/h2-15H,16-17H2,1H3,(H,25,29)(H,26,28,30).
What are the key properties of 2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide?
2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide has a molecular weight of 417.53 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 4930713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).