1,3-dimethyl-5,6-dimethylidene-2-sulfanylidene-1,3-diazinan-4-one

C8H10N2OS — CID 142172933

IUPAC1,3-dimethyl-5,6-dimethylidene-2-sulfanylidene-1,3-diazinan-4-one
SMILESC=c1c(=C)n(C)c(=S)n(C)c1=O
InChIInChI=1S/C8H10N2OS/c1-5-6(2)9(3)8(12)10(4)7(5)11/h1-2H2,3-4H3
InChIKeySTKIZVBZWFAMPO-UHFFFAOYSA-N
MW182.25 g/mol
LogP-0.73
Rot. Bonds

About 1,3-dimethyl-5,6-dimethylidene-2-sulfanylidene-1,3-diazinan-4-one

1,3-dimethyl-5,6-dimethylidene-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 142172933) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is 1,3-dimethyl-5,6-dimethylidene-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name1,3-dimethyl-5,6-dimethylidene-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID142172933
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC Name1,3-dimethyl-5,6-dimethylidene-2-sulfanylidene-1,3-diazinan-4-one
SMILESC=c1c(=C)n(C)c(=S)n(C)c1=O
InChIInChI=1S/C8H10N2OS/c1-5-6(2)9(3)8(12)10(4)7(5)11/h1-2H2,3-4H3
InChIKeySTKIZVBZWFAMPO-UHFFFAOYSA-N
XLogP-0.73
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-5,6-dimethylidene-2-sulfanylidene-1,3-diazinan-4-one 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-dimethyl-5,6-dimethylidene-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of 1,3-dimethyl-5,6-dimethylidene-2-sulfanylidene-1,3-diazinan-4-one (CID 142172933) is 1,3-dimethyl-5,6-dimethylidene-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for 1,3-dimethyl-5,6-dimethylidene-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for 1,3-dimethyl-5,6-dimethylidene-2-sulfanylidene-1,3-diazinan-4-one is C=c1c(=C)n(C)c(=S)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5,6-dimethylidene-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is STKIZVBZWFAMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-5-6(2)9(3)8(12)10(4)7(5)11/h1-2H2,3-4H3.
What are the key properties of 1,3-dimethyl-5,6-dimethylidene-2-sulfanylidene-1,3-diazinan-4-one?
1,3-dimethyl-5,6-dimethylidene-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 182.25 g/mol, XLogP of -0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5,6-dimethylidene-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 142172933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).