5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H20N2O3S — CID 10635924

IUPAC5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)CCC1(CC(C)O)C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H20N2O3S/c1-7(2)4-5-12(6-8(3)15)9(16)13-11(18)14-10(12)17/h7-8,15H,4-6H2,1-3H3,(H2,13,14,16,17,18)
InChIKeyLYTYVZVDXJJMMF-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.71
Rot. Bonds5

About 5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 10635924) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID10635924
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)CCC1(CC(C)O)C(=O)NC(=S)NC1=O
InChIInChI=1S/C12H20N2O3S/c1-7(2)4-5-12(6-8(3)15)9(16)13-11(18)14-10(12)17/h7-8,15H,4-6H2,1-3H3,(H2,13,14,16,17,18)
InChIKeyLYTYVZVDXJJMMF-UHFFFAOYSA-N
XLogP0.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(2-hydroxypropyl)-5-(3-methylbutyl)-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-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 10635924) is 5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(C)CCC1(CC(C)O)C(=O)NC(=S)NC1=O.
What is the InChIKey of 5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LYTYVZVDXJJMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-7(2)4-5-12(6-8(3)15)9(16)13-11(18)14-10(12)17/h7-8,15H,4-6H2,1-3H3,(H2,13,14,16,17,18).
What are the key properties of 5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 272.37 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxypropyl)-5-(3-methylbutyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 10635924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).