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

C25H22ClN3O2S — CID 17222207

IUPAC3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
SMILESCCN(C(=O)c1cccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c1)c1ccccc1
InChIInChI=1S/C25H22ClN3O2S/c1-2-29(22-9-4-3-5-10-22)24(31)19-7-6-8-21(17-19)27-25(32)28-23(30)16-13-18-11-14-20(26)15-12-18/h3-17H,2H2,1H3,(H2,27,28,30,32)/b16-13+
InChIKeyPLEFTPVXHQBUPT-DTQAZKPQSA-N
MW463.99 g/mol
LogP5.53
Rot. Bonds6

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

3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide (PubChem CID 17222207) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
PubChem CID17222207
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC Name3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide
SMILESCCN(C(=O)c1cccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c1)c1ccccc1
InChIInChI=1S/C25H22ClN3O2S/c1-2-29(22-9-4-3-5-10-22)24(31)19-7-6-8-21(17-19)27-25(32)28-23(30)16-13-18-11-14-20(26)15-12-18/h3-17H,2H2,1H3,(H2,27,28,30,32)/b16-13+
InChIKeyPLEFTPVXHQBUPT-DTQAZKPQSA-N
XLogP5.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.99
LogP ≤ 55.53
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

N-ethyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-phenylbenzamide
CID 17222112
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-methyl-N-phenylbenzamide
CID 17228047
N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide
CID 17229872
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide
CID 17194880
3-acetamido-N-ethyl-N-phenylbenzamide
CID 17221925
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17222114
4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17232567
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 17222089
(E)-3-(4-chlorophenyl)-N-(naphthalen-2-ylcarbamothioyl)prop-2-enamide
CID 17232261
N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235148
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17222179
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17222182

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide?
The IUPAC name of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide (CID 17222207) is 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide.
What is the SMILES notation for 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide?
The canonical SMILES for 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide is CCN(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-ethyl-N-phenylbenzamide?
The InChIKey is PLEFTPVXHQBUPT-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-2-29(22-9-4-3-5-10-22)24(31)19-7-6-8-21(17-19)27-25(32)28-23(30)16-13-18-11-14-20(26)15-12-18/h3-17H,2H2,1H3,(H2,27,28,30,32)/b16-13+.
What are the key properties of 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide?
3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-ethyl-N-phenylbenzamide has a molecular weight of 463.99 g/mol, XLogP of 5.53, 6 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-ethyl-N-phenylbenzamide is sourced from PubChem (CID 17222207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).