N-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide

C16H15ClN2OS — CID 107808479

IUPACN-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide
SMILESNC(=S)c1ccc(NC(=O)CCc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H15ClN2OS/c17-13-10-12(16(18)21)7-8-14(13)19-15(20)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H2,18,21)(H,19,20)
InChIKeyWPNTWTJURAPGNZ-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.55
Rot. Bonds5

About N-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide

N-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide (PubChem CID 107808479) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is N-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide
PubChem CID107808479
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC NameN-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide
SMILESNC(=S)c1ccc(NC(=O)CCc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H15ClN2OS/c17-13-10-12(16(18)21)7-8-14(13)19-15(20)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H2,18,21)(H,19,20)
InChIKeyWPNTWTJURAPGNZ-UHFFFAOYSA-N
XLogP3.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide
CID 107789510
N-[3-chloro-4-(3-phenylpropanoylamino)phenyl]-3-phenylpropanamide
CID 1234574
N-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide
CID 114003499
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
3,4-bis(3-phenylpropanoylamino)benzoate
CID 6980736
N-[2-(2,4-dichloroanilino)-2-oxoethyl]-3-phenylpropanamide
CID 113001262
2-(4-carbamothioylphenyl)-N-(2-chlorophenyl)acetamide
CID 63590322
3-hydroxy-4-(3-phenylpropanoylamino)benzoic acid
CID 60826360
N-(4-carbamothioyl-2-chlorophenyl)-4-ethylbenzamide
CID 107808338
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide
CID 17400861
N-(5-bromo-2-chlorophenyl)-3-phenylpropanamide
CID 62908416
N-(4-carbamothioylphenyl)-4-phenylbutanamide
CID 28939713

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide?
The IUPAC name of N-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide (CID 107808479) is N-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide.
What is the SMILES notation for N-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide?
The canonical SMILES for N-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide is NC(=S)c1ccc(NC(=O)CCc2ccccc2)c(Cl)c1.
What is the InChIKey of N-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide?
The InChIKey is WPNTWTJURAPGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c17-13-10-12(16(18)21)7-8-14(13)19-15(20)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H2,18,21)(H,19,20).
What are the key properties of N-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide?
N-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide has a molecular weight of 318.83 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-2-chlorophenyl)-3-phenylpropanamide is sourced from PubChem (CID 107808479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).