2-butyl-5-propan-2-yl-1,3,4-thiadiazole

C9H16N2S — CID 70641586

IUPAC2-butyl-5-propan-2-yl-1,3,4-thiadiazole
SMILESCCCCc1nnc(C(C)C)s1
InChIInChI=1S/C9H16N2S/c1-4-5-6-8-10-11-9(12-8)7(2)3/h7H,4-6H2,1-3H3
InChIKeyUBTKFUFOJMYSSC-UHFFFAOYSA-N
MW184.31 g/mol
LogP3.00
Rot. Bonds4

About 2-butyl-5-propan-2-yl-1,3,4-thiadiazole

2-butyl-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 70641586) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 2-butyl-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-butyl-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID70641586
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name2-butyl-5-propan-2-yl-1,3,4-thiadiazole
SMILESCCCCc1nnc(C(C)C)s1
InChIInChI=1S/C9H16N2S/c1-4-5-6-8-10-11-9(12-8)7(2)3/h7H,4-6H2,1-3H3
InChIKeyUBTKFUFOJMYSSC-UHFFFAOYSA-N
XLogP3.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-butyl-5-propan-2-yl-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-butyl-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-butyl-5-propan-2-yl-1,3,4-thiadiazole (CID 70641586) is 2-butyl-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-butyl-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-butyl-5-propan-2-yl-1,3,4-thiadiazole is CCCCc1nnc(C(C)C)s1.
What is the InChIKey of 2-butyl-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is UBTKFUFOJMYSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-4-5-6-8-10-11-9(12-8)7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of 2-butyl-5-propan-2-yl-1,3,4-thiadiazole?
2-butyl-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 184.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 70641586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).