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

C18H16N2O2S — CID 786688

IUPAC(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)/C=C/C2=CC=CC=C2
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
MW324.40 g/mol
LogP3.60
Rot. Bonds4

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

(2E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 786688) has the molecular formula C18H16N2O2S and a molecular weight of 324.40 g/mol. Its IUPAC name is (E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(2E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID786688
Molecular FormulaC18H16N2O2S
Molecular Weight324.40 g/mol
Exact Mass324.09
IUPAC Name(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESCC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)/C=C/C2=CC=CC=C2
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
XLogP3.60
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity462

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.60
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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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of (2E)-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 (2E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for (2E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide is CC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)/C=C/C2=CC=CC=C2.
What is the InChIKey of (2E)-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 (2E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide?
(2E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 324.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-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).