5-benzhydrylidene-1,3-diphenyl-6-sulfanylidene-1,3-diazinane-2,4-dione

C29H20N2O2S — CID 56984033

IUPAC5-benzhydrylidene-1,3-diphenyl-6-sulfanylidene-1,3-diazinane-2,4-dione
SMILESO=C1C(=C(c2ccccc2)c2ccccc2)C(=S)N(c2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C29H20N2O2S/c32-27-26(25(21-13-5-1-6-14-21)22-15-7-2-8-16-22)28(34)31(24-19-11-4-12-20-24)29(33)30(27)23-17-9-3-10-18-23/h1-20H
InChIKeyOPSRGCGUIBXKQX-UHFFFAOYSA-N
MW460.56 g/mol
LogP6.49
Rot. Bonds4

About 5-benzhydrylidene-1,3-diphenyl-6-sulfanylidene-1,3-diazinane-2,4-dione

5-benzhydrylidene-1,3-diphenyl-6-sulfanylidene-1,3-diazinane-2,4-dione (PubChem CID 56984033) has the molecular formula C29H20N2O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 5-benzhydrylidene-1,3-diphenyl-6-sulfanylidene-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-benzhydrylidene-1,3-diphenyl-6-sulfanylidene-1,3-diazinane-2,4-dione
PubChem CID56984033
Molecular FormulaC29H20N2O2S
Molecular Weight460.56 g/mol
Exact Mass460.12
IUPAC Name5-benzhydrylidene-1,3-diphenyl-6-sulfanylidene-1,3-diazinane-2,4-dione
SMILESO=C1C(=C(c2ccccc2)c2ccccc2)C(=S)N(c2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C29H20N2O2S/c32-27-26(25(21-13-5-1-6-14-21)22-15-7-2-8-16-22)28(34)31(24-19-11-4-12-20-24)29(33)30(27)23-17-9-3-10-18-23/h1-20H
InChIKeyOPSRGCGUIBXKQX-UHFFFAOYSA-N
XLogP6.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 56.49
H-Bond Donors ≤ 50
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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Related Compounds

(5Z)-1-phenyl-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
CID 910773
Barbituric acid, 1,3,5-triphenyl-
CID 199868
(5Z)-5-benzylidene-1-phenylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 823530
(5E)-5-(anthracen-9-ylmethylidene)-1-phenyl-1,3-diazinane-2,4,6-trione
CID 5805039
1-Benzyl-5-methyl-3-phenyl-2-sulfanylidene-1,3-diazinan-4-one
CID 240901
(5E)-5-benzylidene-1-phenyl-1,3-diazinane-2,4,6-trione
CID 5409509
5-[(4-Dimethylaminophenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 339036
5-[(Anthracen-9-YL)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 3365433
1,3-Diphenyl-5-(phenylmethylene)-1,3-dihydropyrimidine-2,4,6-trione
CID 3104418
1,3-Diphenyl-5-benzylbarbituric
CID 15420725
1,3-diphenylpyrimidine-2,4,6(1H,3H,5H)-trione 4-biphenyliodonium ylide
CID 86276323
S-(6-Oxo-1,3,5-triphenyl-2-thioxo-1,2,3,6-tetrahydro-4-pyrimidinyl) benzenecarbothioate
CID 383062

Frequently Asked Questions

What is the IUPAC name of 5-benzhydrylidene-1,3-diphenyl-6-sulfanylidene-1,3-diazinane-2,4-dione?
The IUPAC name of 5-benzhydrylidene-1,3-diphenyl-6-sulfanylidene-1,3-diazinane-2,4-dione (CID 56984033) is 5-benzhydrylidene-1,3-diphenyl-6-sulfanylidene-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-benzhydrylidene-1,3-diphenyl-6-sulfanylidene-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-benzhydrylidene-1,3-diphenyl-6-sulfanylidene-1,3-diazinane-2,4-dione is O=C1C(=C(c2ccccc2)c2ccccc2)C(=S)N(c2ccccc2)C(=O)N1c1ccccc1.
What is the InChIKey of 5-benzhydrylidene-1,3-diphenyl-6-sulfanylidene-1,3-diazinane-2,4-dione?
The InChIKey is OPSRGCGUIBXKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O2S/c32-27-26(25(21-13-5-1-6-14-21)22-15-7-2-8-16-22)28(34)31(24-19-11-4-12-20-24)29(33)30(27)23-17-9-3-10-18-23/h1-20H.
What are the key properties of 5-benzhydrylidene-1,3-diphenyl-6-sulfanylidene-1,3-diazinane-2,4-dione?
5-benzhydrylidene-1,3-diphenyl-6-sulfanylidene-1,3-diazinane-2,4-dione has a molecular weight of 460.56 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzhydrylidene-1,3-diphenyl-6-sulfanylidene-1,3-diazinane-2,4-dione is sourced from PubChem (CID 56984033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).