3-methyl-1-(2-methylpropyl)-6-sulfanylidene-1,3-diazinane-2,4-dione

C9H14N2O2S — CID 22258027

IUPAC3-methyl-1-(2-methylpropyl)-6-sulfanylidene-1,3-diazinane-2,4-dione
SMILESCC(C)CN1C(=O)N(C)C(=O)CC1=S
InChIInChI=1S/C9H14N2O2S/c1-6(2)5-11-8(14)4-7(12)10(3)9(11)13/h6H,4-5H2,1-3H3
InChIKeyASTLHPJOINAXRF-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.25
Rot. Bonds2

About 3-methyl-1-(2-methylpropyl)-6-sulfanylidene-1,3-diazinane-2,4-dione

3-methyl-1-(2-methylpropyl)-6-sulfanylidene-1,3-diazinane-2,4-dione (PubChem CID 22258027) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-6-sulfanylidene-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)-6-sulfanylidene-1,3-diazinane-2,4-dione
PubChem CID22258027
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-methyl-1-(2-methylpropyl)-6-sulfanylidene-1,3-diazinane-2,4-dione
SMILESCC(C)CN1C(=O)N(C)C(=O)CC1=S
InChIInChI=1S/C9H14N2O2S/c1-6(2)5-11-8(14)4-7(12)10(3)9(11)13/h6H,4-5H2,1-3H3
InChIKeyASTLHPJOINAXRF-UHFFFAOYSA-N
XLogP1.25
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)-6-sulfanylidene-1,3-diazinane-2,4-dione?
The IUPAC name of 3-methyl-1-(2-methylpropyl)-6-sulfanylidene-1,3-diazinane-2,4-dione (CID 22258027) is 3-methyl-1-(2-methylpropyl)-6-sulfanylidene-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-methyl-1-(2-methylpropyl)-6-sulfanylidene-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)-6-sulfanylidene-1,3-diazinane-2,4-dione is CC(C)CN1C(=O)N(C)C(=O)CC1=S.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)-6-sulfanylidene-1,3-diazinane-2,4-dione?
The InChIKey is ASTLHPJOINAXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-6(2)5-11-8(14)4-7(12)10(3)9(11)13/h6H,4-5H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methylpropyl)-6-sulfanylidene-1,3-diazinane-2,4-dione?
3-methyl-1-(2-methylpropyl)-6-sulfanylidene-1,3-diazinane-2,4-dione has a molecular weight of 214.29 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropyl)-6-sulfanylidene-1,3-diazinane-2,4-dione is sourced from PubChem (CID 22258027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).