1,3-dibutyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H26N2O2S — CID 6029871

IUPAC1,3-dibutyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCN1C(=O)C(=C/C=C/c2ccccc2)C(=O)N(CCCC)C1=S
InChIInChI=1S/C21H26N2O2S/c1-3-5-15-22-19(24)18(14-10-13-17-11-8-7-9-12-17)20(25)23(21(22)26)16-6-4-2/h7-14H,3-6,15-16H2,1-2H3/b13-10+
InChIKeyCQQVCELVICJAPN-JLHYYAGUSA-N
MW370.52 g/mol
LogP4.18
Rot. Bonds8

About 1,3-dibutyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-dibutyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6029871) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1,3-dibutyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-dibutyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6029871
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name1,3-dibutyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCN1C(=O)C(=C/C=C/c2ccccc2)C(=O)N(CCCC)C1=S
InChIInChI=1S/C21H26N2O2S/c1-3-5-15-22-19(24)18(14-10-13-17-11-8-7-9-12-17)20(25)23(21(22)26)16-6-4-2/h7-14H,3-6,15-16H2,1-2H3/b13-10+
InChIKeyCQQVCELVICJAPN-JLHYYAGUSA-N
XLogP4.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 1,3-dibutyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-dibutyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6029871) is 1,3-dibutyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-dibutyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-dibutyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCN1C(=O)C(=C/C=C/c2ccccc2)C(=O)N(CCCC)C1=S.
What is the InChIKey of 1,3-dibutyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CQQVCELVICJAPN-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-3-5-15-22-19(24)18(14-10-13-17-11-8-7-9-12-17)20(25)23(21(22)26)16-6-4-2/h7-14H,3-6,15-16H2,1-2H3/b13-10+.
What are the key properties of 1,3-dibutyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-dibutyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 370.52 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6029871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).