2-tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole

C13H22N2S — CID 59476461

IUPAC2-tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole
SMILESCC1CCC(c2nnc(C(C)(C)C)s2)CC1
InChIInChI=1S/C13H22N2S/c1-9-5-7-10(8-6-9)11-14-15-12(16-11)13(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyZODOTVGKMFXUNT-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.13
Rot. Bonds1

About 2-tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole

2-tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole (PubChem CID 59476461) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 2-tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole
PubChem CID59476461
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name2-tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole
SMILESCC1CCC(c2nnc(C(C)(C)C)s2)CC1
InChIInChI=1S/C13H22N2S/c1-9-5-7-10(8-6-9)11-14-15-12(16-11)13(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyZODOTVGKMFXUNT-UHFFFAOYSA-N
XLogP4.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole 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 2-tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole (CID 59476461) is 2-tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole is CC1CCC(c2nnc(C(C)(C)C)s2)CC1.
What is the InChIKey of 2-tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole?
The InChIKey is ZODOTVGKMFXUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-9-5-7-10(8-6-9)11-14-15-12(16-11)13(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole?
2-tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole has a molecular weight of 238.40 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(4-methylcyclohexyl)-1,3,4-thiadiazole is sourced from PubChem (CID 59476461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).