3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide

C24H20ClN3O2S — CID 17228047

IUPAC3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide
SMILESCN(C(=O)c1cccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c1)c1ccccc1
InChIInChI=1S/C24H20ClN3O2S/c1-28(21-8-3-2-4-9-21)23(30)18-6-5-7-20(16-18)26-24(31)27-22(29)15-12-17-10-13-19(25)14-11-17/h2-16H,1H3,(H2,26,27,29,31)/b15-12+
InChIKeyLCAWOXHYVLGSBE-NTCAYCPXSA-N
MW449.96 g/mol
LogP5.14
Rot. Bonds5

About 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide

3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide (PubChem CID 17228047) has the molecular formula C24H20ClN3O2S and a molecular weight of 449.96 g/mol. Its IUPAC name is 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide
PubChem CID17228047
Molecular FormulaC24H20ClN3O2S
Molecular Weight449.96 g/mol
Exact Mass449.10
IUPAC Name3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide
SMILESCN(C(=O)c1cccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c1)c1ccccc1
InChIInChI=1S/C24H20ClN3O2S/c1-28(21-8-3-2-4-9-21)23(30)18-6-5-7-20(16-18)26-24(31)27-22(29)15-12-17-10-13-19(25)14-11-17/h2-16H,1H3,(H2,26,27,29,31)/b15-12+
InChIKeyLCAWOXHYVLGSBE-NTCAYCPXSA-N
XLogP5.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17222207
N-methyl-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-N-phenylbenzamide
CID 17227789
2,4-dichloro-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17227923
N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17222112
3-[(4-chlorophenyl)carbamoylamino]-N-methyl-N-phenylbenzamide
CID 17227739
(E)-3-(4-chlorophenyl)-N-(naphthalen-2-ylcarbamothioyl)prop-2-enamide
CID 17232261
N-methyl-4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17230498
4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17232567
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235148
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide
CID 17194880
(E)-3-(4-chlorophenyl)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17195817
3-bromo-4-methyl-N-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17227949

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide?
The IUPAC name of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide (CID 17228047) is 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide.
What is the SMILES notation for 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide?
The canonical SMILES for 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide is CN(C(=O)c1cccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c1)c1ccccc1.
What is the InChIKey of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide?
The InChIKey is LCAWOXHYVLGSBE-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H20ClN3O2S/c1-28(21-8-3-2-4-9-21)23(30)18-6-5-7-20(16-18)26-24(31)27-22(29)15-12-17-10-13-19(25)14-11-17/h2-16H,1H3,(H2,26,27,29,31)/b15-12+.
What are the key properties of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide?
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide has a molecular weight of 449.96 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide is sourced from PubChem (CID 17228047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).