2-[(2-chlorophenyl)carbamothioylamino]-N-(2-pyridin-2-ylethyl)benzamide

C21H19ClN4OS — CID 134116682

IUPAC2-[(2-chlorophenyl)carbamothioylamino]-N-(2-pyridin-2-ylethyl)benzamide
SMILESO=C(NCCc1ccccn1)c1ccccc1NC(=S)Nc1ccccc1Cl
InChIInChI=1S/C21H19ClN4OS/c22-17-9-2-4-11-19(17)26-21(28)25-18-10-3-1-8-16(18)20(27)24-14-12-15-7-5-6-13-23-15/h1-11,13H,12,14H2,(H,24,27)(H2,25,26,28)
InChIKeyUEASGGUUMCMOMF-UHFFFAOYSA-N
MW410.93 g/mol
LogP4.52
Rot. Bonds6

About 2-[(2-chlorophenyl)carbamothioylamino]-N-(2-pyridin-2-ylethyl)benzamide

2-[(2-chlorophenyl)carbamothioylamino]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 134116682) has the molecular formula C21H19ClN4OS and a molecular weight of 410.93 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)carbamothioylamino]-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)carbamothioylamino]-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID134116682
Molecular FormulaC21H19ClN4OS
Molecular Weight410.93 g/mol
Exact Mass410.10
IUPAC Name2-[(2-chlorophenyl)carbamothioylamino]-N-(2-pyridin-2-ylethyl)benzamide
SMILESO=C(NCCc1ccccn1)c1ccccc1NC(=S)Nc1ccccc1Cl
InChIInChI=1S/C21H19ClN4OS/c22-17-9-2-4-11-19(17)26-21(28)25-18-10-3-1-8-16(18)20(27)24-14-12-15-7-5-6-13-23-15/h1-11,13H,12,14H2,(H,24,27)(H2,25,26,28)
InChIKeyUEASGGUUMCMOMF-UHFFFAOYSA-N
XLogP4.52
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 54.52
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

2-chloro-4-nitro-N-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]benzamide
CID 36769210
2,5-dichloro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 114917187
2-(2-pyridin-2-ylethylcarbamoyl)benzoic acid
CID 43396615
N-(2-chlorophenyl)-2-(2-pyridin-2-ylethylamino)acetamide
CID 28579213
5-chloro-2-hydrazinyl-N-(2-pyridin-2-ylethyl)benzamide
CID 62236376
2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 100642465
2-chloro-5-methylsulfanyl-N-(2-pyridin-2-ylethyl)benzamide
CID 4783071
2-acetamido-N-(pyridin-2-ylmethyl)benzamide
CID 783556
2,4-diamino-N-(2-pyridin-2-ylethyl)benzamide
CID 61095096
2-(2-ethylphenyl)-N-(2-pyridin-2-ylethyl)benzamide
CID 142054987
1-(2-chloro-6-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 2747452
5-chloro-2-(ethylamino)-N-(2-pyridin-2-ylethyl)benzamide
CID 62171740

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)carbamothioylamino]-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 2-[(2-chlorophenyl)carbamothioylamino]-N-(2-pyridin-2-ylethyl)benzamide (CID 134116682) is 2-[(2-chlorophenyl)carbamothioylamino]-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 2-[(2-chlorophenyl)carbamothioylamino]-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 2-[(2-chlorophenyl)carbamothioylamino]-N-(2-pyridin-2-ylethyl)benzamide is O=C(NCCc1ccccn1)c1ccccc1NC(=S)Nc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)carbamothioylamino]-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is UEASGGUUMCMOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS/c22-17-9-2-4-11-19(17)26-21(28)25-18-10-3-1-8-16(18)20(27)24-14-12-15-7-5-6-13-23-15/h1-11,13H,12,14H2,(H,24,27)(H2,25,26,28).
What are the key properties of 2-[(2-chlorophenyl)carbamothioylamino]-N-(2-pyridin-2-ylethyl)benzamide?
2-[(2-chlorophenyl)carbamothioylamino]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 410.93 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)carbamothioylamino]-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 134116682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).