3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide

C18H17ClN2OS — CID 4508709

IUPAC3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
SMILESCC(NC(=S)NC(=O)C=Cc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C18H17ClN2OS/c1-13(14-7-3-2-4-8-14)20-18(23)21-17(22)12-11-15-9-5-6-10-16(15)19/h2-13H,1H3,(H2,20,21,22,23)
InChIKeyKKWVPEDVGLWNGA-UHFFFAOYSA-N
MW344.87 g/mol
LogP4.11
Rot. Bonds4

About 3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide

3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide (PubChem CID 4508709) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
PubChem CID4508709
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC Name3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
SMILESCC(NC(=S)NC(=O)C=Cc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C18H17ClN2OS/c1-13(14-7-3-2-4-8-14)20-18(23)21-17(22)12-11-15-9-5-6-10-16(15)19/h2-13H,1H3,(H2,20,21,22,23)
InChIKeyKKWVPEDVGLWNGA-UHFFFAOYSA-N
XLogP4.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 6308141
(E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 6276155
2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 92948076
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
(E)-3-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117
(E)-3-(2-chlorophenyl)-N-pentan-2-ylprop-2-enamide
CID 6089494
(E)-3-(3,4-dimethoxyphenyl)-N-[[(1S)-1-phenylethyl]carbamothioyl]prop-2-enamide
CID 7317957
(E)-3-(2-chlorophenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
CID 6233163
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716
(Z)-3-(2-chlorophenyl)-N-[(2R)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 129441523
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide
CID 4927202

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide (CID 4508709) is 3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide is CC(NC(=S)NC(=O)C=Cc1ccccc1Cl)c1ccccc1.
What is the InChIKey of 3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide?
The InChIKey is KKWVPEDVGLWNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c1-13(14-7-3-2-4-8-14)20-18(23)21-17(22)12-11-15-9-5-6-10-16(15)19/h2-13H,1H3,(H2,20,21,22,23).
What are the key properties of 3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide?
3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide has a molecular weight of 344.87 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 4508709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).