1-acetamido-3-[(E)-3-oxo-2,3-diphenylprop-1-enyl]thiourea

C18H17N3O2S — CID 3001017

IUPAC1-acetamido-3-[(E)-3-oxo-2,3-diphenylprop-1-enyl]thiourea
SMILESCC(=O)NNC(=S)N/C=C(/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-13(22)20-21-18(24)19-12-16(14-8-4-2-5-9-14)17(23)15-10-6-3-7-11-15/h2-12H,1H3,(H,20,22)(H2,19,21,24)/b16-12+
InChIKeyBYPYEAXSKPJHRM-FOWTUZBSSA-N
MW339.42 g/mol
LogP2.43
Rot. Bonds4

About 1-acetamido-3-[(E)-3-oxo-2,3-diphenylprop-1-enyl]thiourea

1-acetamido-3-[(E)-3-oxo-2,3-diphenylprop-1-enyl]thiourea (PubChem CID 3001017) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-acetamido-3-[(E)-3-oxo-2,3-diphenylprop-1-enyl]thiourea.

Molecular Properties

Compound Name1-acetamido-3-[(E)-3-oxo-2,3-diphenylprop-1-enyl]thiourea
PubChem CID3001017
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name1-acetamido-3-[(E)-3-oxo-2,3-diphenylprop-1-enyl]thiourea
SMILESCC(=O)NNC(=S)N/C=C(/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H17N3O2S/c1-13(22)20-21-18(24)19-12-16(14-8-4-2-5-9-14)17(23)15-10-6-3-7-11-15/h2-12H,1H3,(H,20,22)(H2,19,21,24)/b16-12+
InChIKeyBYPYEAXSKPJHRM-FOWTUZBSSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetamido-3-[(E)-3-oxo-2,3-diphenylprop-1-enyl]thiourea?
The IUPAC name of 1-acetamido-3-[(E)-3-oxo-2,3-diphenylprop-1-enyl]thiourea (CID 3001017) is 1-acetamido-3-[(E)-3-oxo-2,3-diphenylprop-1-enyl]thiourea.
What is the SMILES notation for 1-acetamido-3-[(E)-3-oxo-2,3-diphenylprop-1-enyl]thiourea?
The canonical SMILES for 1-acetamido-3-[(E)-3-oxo-2,3-diphenylprop-1-enyl]thiourea is CC(=O)NNC(=S)N/C=C(/C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-acetamido-3-[(E)-3-oxo-2,3-diphenylprop-1-enyl]thiourea?
The InChIKey is BYPYEAXSKPJHRM-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-13(22)20-21-18(24)19-12-16(14-8-4-2-5-9-14)17(23)15-10-6-3-7-11-15/h2-12H,1H3,(H,20,22)(H2,19,21,24)/b16-12+.
What are the key properties of 1-acetamido-3-[(E)-3-oxo-2,3-diphenylprop-1-enyl]thiourea?
1-acetamido-3-[(E)-3-oxo-2,3-diphenylprop-1-enyl]thiourea has a molecular weight of 339.42 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-[(E)-3-oxo-2,3-diphenylprop-1-enyl]thiourea is sourced from PubChem (CID 3001017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).