1-[(E)-3-oxo-2,3-diphenylprop-1-enyl]-3-prop-2-enylthiourea

C19H18N2OS — CID 3004876

IUPAC1-[(E)-3-oxo-2,3-diphenylprop-1-enyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/C=C(/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18N2OS/c1-2-13-20-19(23)21-14-17(15-9-5-3-6-10-15)18(22)16-11-7-4-8-12-16/h2-12,14H,1,13H2,(H2,20,21,23)/b17-14+
InChIKeyPDABFQOYAKPCCY-SAPNQHFASA-N
MW322.43 g/mol
LogP3.56
Rot. Bonds6

About 1-[(E)-3-oxo-2,3-diphenylprop-1-enyl]-3-prop-2-enylthiourea

1-[(E)-3-oxo-2,3-diphenylprop-1-enyl]-3-prop-2-enylthiourea (PubChem CID 3004876) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-[(E)-3-oxo-2,3-diphenylprop-1-enyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-3-oxo-2,3-diphenylprop-1-enyl]-3-prop-2-enylthiourea
PubChem CID3004876
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name1-[(E)-3-oxo-2,3-diphenylprop-1-enyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/C=C(/C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H18N2OS/c1-2-13-20-19(23)21-14-17(15-9-5-3-6-10-15)18(22)16-11-7-4-8-12-16/h2-12,14H,1,13H2,(H2,20,21,23)/b17-14+
InChIKeyPDABFQOYAKPCCY-SAPNQHFASA-N
XLogP3.56
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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N-[(phenacylamino)-sulfanylidenemethyl]cyclohexanecarboxamide
CID 2296181
4-Methylphenyl 1-[(prop-2-enylamino)thioxomethyl](4-piperidyl) ketone
CID 2741445
4-(4-Fluoro-benzoyl)-piperidine-1-carbothioic acid allylamide
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4-Methyl-5-benzoyl-6-phenyl-3,6-dihydropyrimidine-2(1H)-thione
CID 5147839
(2Z)-1-phenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]butane-1,3-dione
CID 44565564
1,3-Diphenyl-2-[(2-sulfanylideneimidazolidin-1-yl)methylidene]propane-1,3-dione
CID 44565594
4-(3-oxo-3-phenylpropyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 122188710
4-Methyl-2-thioxo(1,3,6-trihydropyrimidin-5-yl) phenyl ketone
CID 708289
1-acetamido-3-[(E)-3-oxo-2,3-diphenyl-prop-1-enyl]thiourea
CID 3001017
2-(1,3-Diazepan-2-ylidene)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 14265720

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-oxo-2,3-diphenylprop-1-enyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-3-oxo-2,3-diphenylprop-1-enyl]-3-prop-2-enylthiourea (CID 3004876) is 1-[(E)-3-oxo-2,3-diphenylprop-1-enyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-3-oxo-2,3-diphenylprop-1-enyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-3-oxo-2,3-diphenylprop-1-enyl]-3-prop-2-enylthiourea is C=CCNC(=S)N/C=C(/C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(E)-3-oxo-2,3-diphenylprop-1-enyl]-3-prop-2-enylthiourea?
The InChIKey is PDABFQOYAKPCCY-SAPNQHFASA-N. The full InChI is InChI=1S/C19H18N2OS/c1-2-13-20-19(23)21-14-17(15-9-5-3-6-10-15)18(22)16-11-7-4-8-12-16/h2-12,14H,1,13H2,(H2,20,21,23)/b17-14+.
What are the key properties of 1-[(E)-3-oxo-2,3-diphenylprop-1-enyl]-3-prop-2-enylthiourea?
1-[(E)-3-oxo-2,3-diphenylprop-1-enyl]-3-prop-2-enylthiourea has a molecular weight of 322.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-oxo-2,3-diphenylprop-1-enyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 3004876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).