2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide

C27H27N3O2S — CID 6233706

IUPAC2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)N(C)c2ccccc2C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C27H27N3O2S/c1-20-12-14-22(15-13-20)16-17-25(31)29-27(33)30(2)24-11-7-6-10-23(24)26(32)28-19-18-21-8-4-3-5-9-21/h3-17H,18-19H2,1-2H3,(H,28,32)(H,29,31,33)/b17-16+
InChIKeyWVFUEGYRCBRAIR-WUKNDPDISA-N
MW457.60 g/mol
LogP4.52
Rot. Bonds7

About 2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide

2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide (PubChem CID 6233706) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide
PubChem CID6233706
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC Name2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide
SMILESCc1ccc(/C=C/C(=O)NC(=S)N(C)c2ccccc2C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C27H27N3O2S/c1-20-12-14-22(15-13-20)16-17-25(31)29-27(33)30(2)24-11-7-6-10-23(24)26(32)28-19-18-21-8-4-3-5-9-21/h3-17H,18-19H2,1-2H3,(H,28,32)(H,29,31,33)/b17-16+
InChIKeyWVFUEGYRCBRAIR-WUKNDPDISA-N
XLogP4.52
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.52
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

2-[benzoylcarbamothioyl(methyl)amino]-N-(2-phenylethyl)benzamide
CID 4930713
N-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 922734
2,4-dichloro-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 4930697
2-phenylethyl 4-[[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]amino]-4-oxobutanoate
CID 4947360
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17195724
N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4930656
(E)-3-(4-methylphenyl)-N-(4-phenylbutyl)prop-2-enamide
CID 6293212
(E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6234874
3-bromo-N-[methyl-[2-(2-phenylethylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17343078
5-bromo-N-methyl-N-[2-(2-phenylethylcarbamoyl)phenyl]furan-2-carboxamide
CID 4683297
2-[[2-(2,6-dimethylphenoxy)acetyl]-methylamino]-N-(2-phenylethyl)benzamide
CID 4930468
2-[methyl-(2-naphthalen-1-ylacetyl)amino]-N-(2-phenylethyl)benzamide
CID 4930560

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide (CID 6233706) is 2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide is Cc1ccc(/C=C/C(=O)NC(=S)N(C)c2ccccc2C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide?
The InChIKey is WVFUEGYRCBRAIR-WUKNDPDISA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-20-12-14-22(15-13-20)16-17-25(31)29-27(33)30(2)24-11-7-6-10-23(24)26(32)28-19-18-21-8-4-3-5-9-21/h3-17H,18-19H2,1-2H3,(H,28,32)(H,29,31,33)/b17-16+.
What are the key properties of 2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide?
2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide has a molecular weight of 457.60 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 6233706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).