5-sulfanylidene-4-(3,3,5,5-tetramethylcyclohexyl)-1,2,4-triazolidin-3-one

C12H21N3OS — CID 113359815

IUPAC5-sulfanylidene-4-(3,3,5,5-tetramethylcyclohexyl)-1,2,4-triazolidin-3-one
SMILESCC1(C)CC(n2c(=O)[nH][nH]c2=S)CC(C)(C)C1
InChIInChI=1S/C12H21N3OS/c1-11(2)5-8(6-12(3,4)7-11)15-9(16)13-14-10(15)17/h8H,5-7H2,1-4H3,(H,13,16)(H,14,17)
InChIKeyBMESWSHLVACRET-UHFFFAOYSA-N
MW255.39 g/mol
LogP3.01
Rot. Bonds1

About 5-sulfanylidene-4-(3,3,5,5-tetramethylcyclohexyl)-1,2,4-triazolidin-3-one

5-sulfanylidene-4-(3,3,5,5-tetramethylcyclohexyl)-1,2,4-triazolidin-3-one (PubChem CID 113359815) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 5-sulfanylidene-4-(3,3,5,5-tetramethylcyclohexyl)-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-sulfanylidene-4-(3,3,5,5-tetramethylcyclohexyl)-1,2,4-triazolidin-3-one
PubChem CID113359815
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name5-sulfanylidene-4-(3,3,5,5-tetramethylcyclohexyl)-1,2,4-triazolidin-3-one
SMILESCC1(C)CC(n2c(=O)[nH][nH]c2=S)CC(C)(C)C1
InChIInChI=1S/C12H21N3OS/c1-11(2)5-8(6-12(3,4)7-11)15-9(16)13-14-10(15)17/h8H,5-7H2,1-4H3,(H,13,16)(H,14,17)
InChIKeyBMESWSHLVACRET-UHFFFAOYSA-N
XLogP3.01
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-sulfanylidene-4-(3,3,5,5-tetramethylcyclohexyl)-1,2,4-triazolidin-3-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-sulfanylidene-4-(3,3,5,5-tetramethylcyclohexyl)-1,2,4-triazolidin-3-one?
The IUPAC name of 5-sulfanylidene-4-(3,3,5,5-tetramethylcyclohexyl)-1,2,4-triazolidin-3-one (CID 113359815) is 5-sulfanylidene-4-(3,3,5,5-tetramethylcyclohexyl)-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-sulfanylidene-4-(3,3,5,5-tetramethylcyclohexyl)-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-sulfanylidene-4-(3,3,5,5-tetramethylcyclohexyl)-1,2,4-triazolidin-3-one is CC1(C)CC(n2c(=O)[nH][nH]c2=S)CC(C)(C)C1.
What is the InChIKey of 5-sulfanylidene-4-(3,3,5,5-tetramethylcyclohexyl)-1,2,4-triazolidin-3-one?
The InChIKey is BMESWSHLVACRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-11(2)5-8(6-12(3,4)7-11)15-9(16)13-14-10(15)17/h8H,5-7H2,1-4H3,(H,13,16)(H,14,17).
What are the key properties of 5-sulfanylidene-4-(3,3,5,5-tetramethylcyclohexyl)-1,2,4-triazolidin-3-one?
5-sulfanylidene-4-(3,3,5,5-tetramethylcyclohexyl)-1,2,4-triazolidin-3-one has a molecular weight of 255.39 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylidene-4-(3,3,5,5-tetramethylcyclohexyl)-1,2,4-triazolidin-3-one is sourced from PubChem (CID 113359815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).