(E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide

C19H20N2O2S — CID 6276155

IUPAC(E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)NC(C)c2ccccc2)cc1
InChIInChI=1S/C19H20N2O2S/c1-14(16-6-4-3-5-7-16)20-19(24)21-18(22)13-10-15-8-11-17(23-2)12-9-15/h3-14H,1-2H3,(H2,20,21,22,24)/b13-10+
InChIKeyOGMCOKDDSOCVSQ-JLHYYAGUSA-N
MW340.45 g/mol
LogP3.46
Rot. Bonds5

About (E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide

(E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide (PubChem CID 6276155) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
PubChem CID6276155
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name(E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(=S)NC(C)c2ccccc2)cc1
InChIInChI=1S/C19H20N2O2S/c1-14(16-6-4-3-5-7-16)20-19(24)21-18(22)13-10-15-8-11-17(23-2)12-9-15/h3-14H,1-2H3,(H2,20,21,22,24)/b13-10+
InChIKeyOGMCOKDDSOCVSQ-JLHYYAGUSA-N
XLogP3.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.46
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

(E)-3-(4-fluorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 6308141
(E)-3-(3,4-dimethoxyphenyl)-N-[[(1S)-1-phenylethyl]carbamothioyl]prop-2-enamide
CID 7317957
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533
N-[(2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 871823
3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 4508709
2-[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4772753
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6210684
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate
CID 19166822
(E)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 93486677
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-3-(4-chlorophenyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 94016154
N-[(2-chlorophenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 920789

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide (CID 6276155) is (E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(=S)NC(C)c2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide?
The InChIKey is OGMCOKDDSOCVSQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-14(16-6-4-3-5-7-16)20-19(24)21-18(22)13-10-15-8-11-17(23-2)12-9-15/h3-14H,1-2H3,(H2,20,21,22,24)/b13-10+.
What are the key properties of (E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide?
(E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide has a molecular weight of 340.45 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 6276155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).