5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H15ClN2O3S — CID 3834503

IUPAC5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C(CC(c1ccccc1)C1C(=O)NC(=S)NC1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O3S/c20-13-8-6-12(7-9-13)15(23)10-14(11-4-2-1-3-5-11)16-17(24)21-19(26)22-18(16)25/h1-9,14,16H,10H2,(H2,21,22,24,25,26)
InChIKeyFEVNMEFTUJEWPE-UHFFFAOYSA-N
MW386.86 g/mol
LogP2.84
Rot. Bonds5

About 5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3834503) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3834503
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Name5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C(CC(c1ccccc1)C1C(=O)NC(=S)NC1=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H15ClN2O3S/c20-13-8-6-12(7-9-13)15(23)10-14(11-4-2-1-3-5-11)16-17(24)21-19(26)22-18(16)25/h1-9,14,16H,10H2,(H2,21,22,24,25,26)
InChIKeyFEVNMEFTUJEWPE-UHFFFAOYSA-N
XLogP2.84
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 24881173
6-amino-5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-5H-pyrimidine-2,4-dione
CID 44613002
4-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-3,4-dihydro-1H-1-benzazepine-2,5-dione
CID 10693298
(2S)-2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]-2H-furan-5-one
CID 54671650
(3S)-3-(9H-fluoren-9-yl)-1,3-diphenylpropan-1-one
CID 139084691
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
CID 46242276
(3S)-1-(4-chlorophenyl)-3-phenyl-3-(1H-pyrrol-2-yl)propan-1-one
CID 102531738
3-(4-chlorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 11032650
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid
CID 67292277

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3834503) is 5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C(CC(c1ccccc1)C1C(=O)NC(=S)NC1=O)c1ccc(Cl)cc1.
What is the InChIKey of 5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FEVNMEFTUJEWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c20-13-8-6-12(7-9-13)15(23)10-14(11-4-2-1-3-5-11)16-17(24)21-19(26)22-18(16)25/h1-9,14,16H,10H2,(H2,21,22,24,25,26).
What are the key properties of 5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 386.86 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3834503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).