5-heptyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H22N2O2S — CID 3512324

IUPAC5-heptyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCCCCC1C(=O)NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C17H22N2O2S/c1-2-3-4-5-9-12-14-15(20)18-17(22)19(16(14)21)13-10-7-6-8-11-13/h6-8,10-11,14H,2-5,9,12H2,1H3,(H,18,20,22)
InChIKeyZSXZZWYHIBKTNV-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.41
Rot. Bonds7

About 5-heptyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-heptyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3512324) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 5-heptyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-heptyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3512324
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name5-heptyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCCCCC1C(=O)NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C17H22N2O2S/c1-2-3-4-5-9-12-14-15(20)18-17(22)19(16(14)21)13-10-7-6-8-11-13/h6-8,10-11,14H,2-5,9,12H2,1H3,(H,18,20,22)
InChIKeyZSXZZWYHIBKTNV-UHFFFAOYSA-N
XLogP3.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-heptyl-1-phenyl-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 5-heptyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-heptyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3512324) is 5-heptyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-heptyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-heptyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCCCCC1C(=O)NC(=S)N(c2ccccc2)C1=O.
What is the InChIKey of 5-heptyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZSXZZWYHIBKTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-2-3-4-5-9-12-14-15(20)18-17(22)19(16(14)21)13-10-7-6-8-11-13/h6-8,10-11,14H,2-5,9,12H2,1H3,(H,18,20,22).
What are the key properties of 5-heptyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-heptyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 318.44 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3512324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).