2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide

C24H21Cl2N3O2S — CID 4930697

IUPAC2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCN(C(=S)NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C24H21Cl2N3O2S/c1-29(24(32)28-23(31)18-12-11-17(25)15-20(18)26)21-10-6-5-9-19(21)22(30)27-14-13-16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H,27,30)(H,28,31,32)
InChIKeyMTXBWJBLSDMRAK-UHFFFAOYSA-N
MW486.42 g/mol
LogP5.12
Rot. Bonds6

About 2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide

2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 4930697) has the molecular formula C24H21Cl2N3O2S and a molecular weight of 486.42 g/mol. Its IUPAC name is 2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID4930697
Molecular FormulaC24H21Cl2N3O2S
Molecular Weight486.42 g/mol
Exact Mass485.07
IUPAC Name2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCN(C(=S)NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C24H21Cl2N3O2S/c1-29(24(32)28-23(31)18-12-11-17(25)15-20(18)26)21-10-6-5-9-19(21)22(30)27-14-13-16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H,27,30)(H,28,31,32)
InChIKeyMTXBWJBLSDMRAK-UHFFFAOYSA-N
XLogP5.12
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.42
LogP ≤ 55.12
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-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide
CID 4930713
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-benzyl-2-[[2-(4-chlorophenyl)acetyl]carbamothioyl-methylamino]benzamide
CID 4937030
4-chloro-N-methyl-3-nitro-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 4930557
2,4-dichloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 46433349
N-[[2-(benzylcarbamoyl)phenyl]-methylcarbamothioyl]-4-chloro-3-nitrobenzamide
CID 4930929
2-chloro-N-[2-(3-chlorophenyl)ethyl]benzamide
CID 873795
N-benzyl-2-[methyl-[(2-nitrobenzoyl)carbamothioyl]amino]benzamide
CID 4930882
2,4-dichloro-N-(diphenylcarbamothioyl)benzamide
CID 5045349
5-bromo-N-[2-[2-(3-chlorophenyl)ethylcarbamoyl]phenyl]-N-methylfuran-2-carboxamide
CID 55791780

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 4930697) is 2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide is CN(C(=S)NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1C(=O)NCCc1ccccc1.
What is the InChIKey of 2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is MTXBWJBLSDMRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2S/c1-29(24(32)28-23(31)18-12-11-17(25)15-20(18)26)21-10-6-5-9-19(21)22(30)27-14-13-16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H,27,30)(H,28,31,32).
What are the key properties of 2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide?
2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 486.42 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4930697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).