5-ethyl-1-methyl-6-methylidene-4-sulfanylidene-1,3,5-triazinan-2-one

C7H11N3OS — CID 166645867

IUPAC5-ethyl-1-methyl-6-methylidene-4-sulfanylidene-1,3,5-triazinan-2-one
SMILESC=C1N(C)C(=O)NC(=S)N1CC
InChIInChI=1S/C7H11N3OS/c1-4-10-5(2)9(3)6(11)8-7(10)12/h2,4H2,1,3H3,(H,8,11,12)
InChIKeyPYSYHPDOGVRFSP-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.72
Rot. Bonds1

About 5-ethyl-1-methyl-6-methylidene-4-sulfanylidene-1,3,5-triazinan-2-one

5-ethyl-1-methyl-6-methylidene-4-sulfanylidene-1,3,5-triazinan-2-one (PubChem CID 166645867) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 5-ethyl-1-methyl-6-methylidene-4-sulfanylidene-1,3,5-triazinan-2-one.

Molecular Properties

Compound Name5-ethyl-1-methyl-6-methylidene-4-sulfanylidene-1,3,5-triazinan-2-one
PubChem CID166645867
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name5-ethyl-1-methyl-6-methylidene-4-sulfanylidene-1,3,5-triazinan-2-one
SMILESC=C1N(C)C(=O)NC(=S)N1CC
InChIInChI=1S/C7H11N3OS/c1-4-10-5(2)9(3)6(11)8-7(10)12/h2,4H2,1,3H3,(H,8,11,12)
InChIKeyPYSYHPDOGVRFSP-UHFFFAOYSA-N
XLogP0.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-ethyl-1-methyl-6-methylidene-4-sulfanylidene-1,3,5-triazinan-2-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 5-ethyl-1-methyl-6-methylidene-4-sulfanylidene-1,3,5-triazinan-2-one?
The IUPAC name of 5-ethyl-1-methyl-6-methylidene-4-sulfanylidene-1,3,5-triazinan-2-one (CID 166645867) is 5-ethyl-1-methyl-6-methylidene-4-sulfanylidene-1,3,5-triazinan-2-one.
What is the SMILES notation for 5-ethyl-1-methyl-6-methylidene-4-sulfanylidene-1,3,5-triazinan-2-one?
The canonical SMILES for 5-ethyl-1-methyl-6-methylidene-4-sulfanylidene-1,3,5-triazinan-2-one is C=C1N(C)C(=O)NC(=S)N1CC.
What is the InChIKey of 5-ethyl-1-methyl-6-methylidene-4-sulfanylidene-1,3,5-triazinan-2-one?
The InChIKey is PYSYHPDOGVRFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-4-10-5(2)9(3)6(11)8-7(10)12/h2,4H2,1,3H3,(H,8,11,12).
What are the key properties of 5-ethyl-1-methyl-6-methylidene-4-sulfanylidene-1,3,5-triazinan-2-one?
5-ethyl-1-methyl-6-methylidene-4-sulfanylidene-1,3,5-triazinan-2-one has a molecular weight of 185.25 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-methyl-6-methylidene-4-sulfanylidene-1,3,5-triazinan-2-one is sourced from PubChem (CID 166645867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).