2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide

C22H20ClN3OS — CID 100642465

IUPAC2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1ccccc1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3OS/c23-17-10-12-18(13-11-17)25-22(28)26-20-9-5-4-8-19(20)21(27)24-15-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,24,27)(H2,25,26,28)
InChIKeyOLXVKIQJLUFWGQ-UHFFFAOYSA-N
MW409.94 g/mol
LogP5.12
Rot. Bonds6

About 2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide

2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide (PubChem CID 100642465) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
PubChem CID100642465
Molecular FormulaC22H20ClN3OS
Molecular Weight409.94 g/mol
Exact Mass409.10
IUPAC Name2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1ccccc1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C22H20ClN3OS/c23-17-10-12-18(13-11-17)25-22(28)26-20-9-5-4-8-19(20)21(27)24-15-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,24,27)(H2,25,26,28)
InChIKeyOLXVKIQJLUFWGQ-UHFFFAOYSA-N
XLogP5.12
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17195724
N-benzyl-2-(2-phenylethylcarbamothioylamino)benzamide
CID 4848241
[2-(2-phenylethylcarbamoyl)phenyl]carbamothioic S-acid
CID 155166285
2-[2-(4-chlorophenoxy)propanoylamino]-N-(2-phenylethyl)benzamide
CID 4944061
2-[[2-(2-chlorophenyl)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 29456122
1-[2-(4-chlorobenzoyl)phenyl]-3-phenylthiourea
CID 1235704
2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4929909
2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 26163888
N'-(4-chlorophenyl)-N-(2-phenylethyl)propanediamide
CID 108947987
2-[(4-chlorobenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351252
N-[2-(4-chlorophenyl)ethyl]-2-fluorobenzamide
CID 673830
2-[[2-[(2-phenylacetyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 33252278

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide (CID 100642465) is 2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide is O=C(NCCc1ccccc1)c1ccccc1NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide?
The InChIKey is OLXVKIQJLUFWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3OS/c23-17-10-12-18(13-11-17)25-22(28)26-20-9-5-4-8-19(20)21(27)24-15-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,24,27)(H2,25,26,28).
What are the key properties of 2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide?
2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide has a molecular weight of 409.94 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 100642465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).