5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C5H6N2O2S — CID 12758420

IUPAC5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC1C(=O)NC(=S)NC1=O
InChIInChI=1S/C5H6N2O2S/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)
InChIKeyVCAXZEZCHFBYBF-UHFFFAOYSA-N
MW158.18 g/mol
LogP-0.85
Rot. Bonds

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

5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 12758420) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID12758420
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC1C(=O)NC(=S)NC1=O
InChIInChI=1S/C5H6N2O2S/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10)
InChIKeyVCAXZEZCHFBYBF-UHFFFAOYSA-N
XLogP-0.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-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-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 12758420) is 5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CC1C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VCAXZEZCHFBYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c1-2-3(8)6-5(10)7-4(2)9/h2H,1H3,(H2,6,7,8,9,10).
What are the key properties of 5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 158.18 g/mol, XLogP of -0.85, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 12758420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).