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

C18H16N2O2S — CID 786688

IUPAC(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H16N2O2S/c1-13(21)15-8-10-16(11-9-15)19-18(23)20-17(22)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H2,19,20,22,23)/b12-7+
InChIKeyGUEQNBQXPIJJTA-KPKJPENVSA-N
MW324.41 g/mol
LogP3.42
Rot. Bonds4

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

(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 786688) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is (E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID786688
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C18H16N2O2S/c1-13(21)15-8-10-16(11-9-15)19-18(23)20-17(22)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H2,19,20,22,23)/b12-7+
InChIKeyGUEQNBQXPIJJTA-KPKJPENVSA-N
XLogP3.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.42
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'}

Analyze (E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 26158359
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824
N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide
CID 960900
(E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122724
propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate
CID 2905781
N-[(4-acetylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3347154
N-ethyl-N-phenyl-4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzamide
CID 17229872
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 922827
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide (CID 786688) is (E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide is CC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of (E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is GUEQNBQXPIJJTA-KPKJPENVSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-13(21)15-8-10-16(11-9-15)19-18(23)20-17(22)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H2,19,20,22,23)/b12-7+.
What are the key properties of (E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 324.41 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 786688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).