1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C31H32N2O3S — CID 132537168

IUPAC1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCN1C(=O)C(=CC=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C(=O)N(CCCC)C1=S
InChIInChI=1S/C31H32N2O3S/c1-3-5-19-32-29(34)26(30(35)33(31(32)37)20-6-4-2)18-17-23-21-27(24-13-9-7-10-14-24)36-28(22-23)25-15-11-8-12-16-25/h7-18,21-22H,3-6,19-20H2,1-2H3
InChIKeyWWNAPSRZJSAFIK-UHFFFAOYSA-N
MW512.68 g/mol
LogP6.51
Rot. Bonds9

About 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 132537168) has the molecular formula C31H32N2O3S and a molecular weight of 512.68 g/mol. Its IUPAC name is 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID132537168
Molecular FormulaC31H32N2O3S
Molecular Weight512.68 g/mol
Exact Mass512.21
IUPAC Name1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCN1C(=O)C(=CC=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C(=O)N(CCCC)C1=S
InChIInChI=1S/C31H32N2O3S/c1-3-5-19-32-29(34)26(30(35)33(31(32)37)20-6-4-2)18-17-23-21-27(24-13-9-7-10-14-24)36-28(22-23)25-15-11-8-12-16-25/h7-18,21-22H,3-6,19-20H2,1-2H3
InChIKeyWWNAPSRZJSAFIK-UHFFFAOYSA-N
XLogP6.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione
CID 132537167
3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-phenyl-1,3-oxazol-3-yl]propane-1-sulfonic acid
CID 6478399
3-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid
CID 10009018
5-butyl-1,3-diphenylthieno[3,4-c]pyrrole-4,6-dione
CID 102432668
1,3-diethyl-5-[2-(6-methylpyrido[1,2-f]phenanthridin-8-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 151947056
1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione
CID 86042551
(2E)-2-pentylidene-5-phenylfuran-3-one
CID 177397277
4-(1-butyl-2,5-dioxo-4-phenylpyrrol-3-yl)benzoic acid
CID 58822027
(5E)-3-butyl-5-[2-(N-phenylanilino)ethylidene]-1,3-oxazolidine-2,4-dione
CID 58587336
3-benzylsulfanyl-1-butyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572382
(5Z)-3-butyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2188149
3-[2-(2,6-diphenylpyran-4-ylidene)ethylideneamino]propylazanium
CID 102472285

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 132537168) is 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCN1C(=O)C(=CC=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)C(=O)N(CCCC)C1=S.
What is the InChIKey of 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WWNAPSRZJSAFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3S/c1-3-5-19-32-29(34)26(30(35)33(31(32)37)20-6-4-2)18-17-23-21-27(24-13-9-7-10-14-24)36-28(22-23)25-15-11-8-12-16-25/h7-18,21-22H,3-6,19-20H2,1-2H3.
What are the key properties of 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 512.68 g/mol, XLogP of 6.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-5-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 132537168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).