(E)-N-[(4-acetamidophenyl)carbamothioyl]-3-phenylprop-2-enamide

C18H17N3O2S — CID 969029

IUPAC(E)-N-[(4-acetamidophenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H17N3O2S/c1-13(22)19-15-8-10-16(11-9-15)20-18(24)21-17(23)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,19,22)(H2,20,21,23,24)/b12-7+
InChIKeyTWKPMYFBMWBNSI-KPKJPENVSA-N
MW339.42 g/mol
LogP3.17
Rot. Bonds4

About (E)-N-[(4-acetamidophenyl)carbamothioyl]-3-phenylprop-2-enamide

(E)-N-[(4-acetamidophenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 969029) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is (E)-N-[(4-acetamidophenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-acetamidophenyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID969029
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name(E)-N-[(4-acetamidophenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H17N3O2S/c1-13(22)19-15-8-10-16(11-9-15)20-18(24)21-17(23)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,19,22)(H2,20,21,23,24)/b12-7+
InChIKeyTWKPMYFBMWBNSI-KPKJPENVSA-N
XLogP3.17
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.17
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'-Phenyl-N-benzoylthiourea
CID 728148
Tenovin-1
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CID 2787704
N-(((2-Methylphenyl)amino)thioxomethyl)benzamide
CID 693365
4-methyl-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 801912
N-((4-(Dimethylamino)phenyl)carbamothioyl)benzenecarboximidic acid
CID 766937
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
(E)-3-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 786721
N-{[(2-methylphenyl)amino]carbonothioyl}cyclohexanecarboxamide
CID 797213
N-[4-({[(2-methylphenyl)amino]carbonyl}amino)phenyl]acetamide
CID 2236875
N-(3-{[(4-fluoroanilino)carbothioyl]amino}-4-methylphenyl)acetamide
CID 2796883
N-(4-{[(3,5-dimethylanilino)carbonyl]amino}phenyl)acetamide
CID 2814306

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-acetamidophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(4-acetamidophenyl)carbamothioyl]-3-phenylprop-2-enamide (CID 969029) is (E)-N-[(4-acetamidophenyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-acetamidophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-acetamidophenyl)carbamothioyl]-3-phenylprop-2-enamide is CC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (E)-N-[(4-acetamidophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is TWKPMYFBMWBNSI-KPKJPENVSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-13(22)19-15-8-10-16(11-9-15)20-18(24)21-17(23)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,19,22)(H2,20,21,23,24)/b12-7+.
What are the key properties of (E)-N-[(4-acetamidophenyl)carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[(4-acetamidophenyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 339.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-acetamidophenyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 969029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).