2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide

C25H22ClN3O2S — CID 17195724

IUPAC2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C25H22ClN3O2S/c26-20-13-10-19(11-14-20)12-15-23(30)29-25(32)28-22-9-5-4-8-21(22)24(31)27-17-16-18-6-2-1-3-7-18/h1-15H,16-17H2,(H,27,31)(H2,28,29,30,32)/b15-12+
InChIKeyOHPVVRHLQUFAJN-NTCAYCPXSA-N
MW463.99 g/mol
LogP4.84
Rot. Bonds7

About 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide

2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide (PubChem CID 17195724) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
PubChem CID17195724
Molecular FormulaC25H22ClN3O2S
Molecular Weight463.99 g/mol
Exact Mass463.11
IUPAC Name2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C25H22ClN3O2S/c26-20-13-10-19(11-14-20)12-15-23(30)29-25(32)28-22-9-5-4-8-21(22)24(31)27-17-16-18-6-2-1-3-7-18/h1-15H,16-17H2,(H,27,31)(H2,28,29,30,32)/b15-12+
InChIKeyOHPVVRHLQUFAJN-NTCAYCPXSA-N
XLogP4.84
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 54.84
H-Bond Donors ≤ 53
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-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 17195820
2-[(4-chlorophenyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 100642465
N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6233688
N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4930656
3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 884280
2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932681
(E)-3-(4-chlorophenyl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
CID 18823213
N-benzyl-2-(2-phenylethylcarbamothioylamino)benzamide
CID 4848241
4-oxo-4-[2-(2-phenylethylcarbamoyl)anilino]but-2-enoic acid
CID 4929672
(E)-3-(4-chlorophenyl)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17195817
2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4929909
2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 26163888

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide (CID 17195724) is 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide is O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccccc1C(=O)NCCc1ccccc1.
What is the InChIKey of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide?
The InChIKey is OHPVVRHLQUFAJN-NTCAYCPXSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c26-20-13-10-19(11-14-20)12-15-23(30)29-25(32)28-22-9-5-4-8-21(22)24(31)27-17-16-18-6-2-1-3-7-18/h1-15H,16-17H2,(H,27,31)(H2,28,29,30,32)/b15-12+.
What are the key properties of 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide?
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide has a molecular weight of 463.99 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 17195724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).