N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide

C18H17ClN2O2S — CID 17179278

IUPACN-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide
SMILESCC(=O)c1cccc(NC(=S)NC(=O)CCc2ccccc2Cl)c1
InChIInChI=1S/C18H17ClN2O2S/c1-12(22)14-6-4-7-15(11-14)20-18(24)21-17(23)10-9-13-5-2-3-8-16(13)19/h2-8,11H,9-10H2,1H3,(H2,20,21,23,24)
InChIKeyXVQPJRVVJNUWIU-UHFFFAOYSA-N
MW360.87 g/mol
LogP3.99
Rot. Bonds5

About N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide

N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide (PubChem CID 17179278) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide.

Molecular Properties

Compound NameN-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide
PubChem CID17179278
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC NameN-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide
SMILESCC(=O)c1cccc(NC(=S)NC(=O)CCc2ccccc2Cl)c1
InChIInChI=1S/C18H17ClN2O2S/c1-12(22)14-6-4-7-15(11-14)20-18(24)21-17(23)10-9-13-5-2-3-8-16(13)19/h2-8,11H,9-10H2,1H3,(H2,20,21,23,24)
InChIKeyXVQPJRVVJNUWIU-UHFFFAOYSA-N
XLogP3.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 53.99
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

N-[3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 17189419
N-butyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 17197318
N-benzyl-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 28639103
N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 26167391
3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168311
3-(2-chlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17205269
N-[4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 17188117
3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide
CID 17179421
3-(2-chlorophenyl)-N-(methylcarbamothioyl)propanamide
CID 17179387
1-[3-[2-(2-chlorophenyl)ethylamino]phenyl]ethanone
CID 75397038
N-(3-acetylphenyl)-3-(2,4-dichlorophenyl)propanamide
CID 100606597
propyl 4-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzoate
CID 17179261

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide?
The IUPAC name of N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide (CID 17179278) is N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide.
What is the SMILES notation for N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide?
The canonical SMILES for N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide is CC(=O)c1cccc(NC(=S)NC(=O)CCc2ccccc2Cl)c1.
What is the InChIKey of N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide?
The InChIKey is XVQPJRVVJNUWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c1-12(22)14-6-4-7-15(11-14)20-18(24)21-17(23)10-9-13-5-2-3-8-16(13)19/h2-8,11H,9-10H2,1H3,(H2,20,21,23,24).
What are the key properties of N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide?
N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide has a molecular weight of 360.87 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetylphenyl)carbamothioyl]-3-(2-chlorophenyl)propanamide is sourced from PubChem (CID 17179278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).