3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one

C8H12N2OS — CID 65208677

IUPAC3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one
SMILESCc1nnc(CC(=O)C(C)C)s1
InChIInChI=1S/C8H12N2OS/c1-5(2)7(11)4-8-10-9-6(3)12-8/h5H,4H2,1-3H3
InChIKeyZWVBUMSUJPJXFG-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.61
Rot. Bonds3

About 3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one

3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one (PubChem CID 65208677) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one
PubChem CID65208677
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one
SMILESCc1nnc(CC(=O)C(C)C)s1
InChIInChI=1S/C8H12N2OS/c1-5(2)7(11)4-8-10-9-6(3)12-8/h5H,4H2,1-3H3
InChIKeyZWVBUMSUJPJXFG-UHFFFAOYSA-N
XLogP1.61
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-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

Related Compounds

1-(5-methyl-1,3,4-thiadiazol-2-yl)propan-2-ol
CID 65208576
ethane;2-ethyl-5-methyl-1,3,4-thiadiazole;formaldehyde
CID 142566157
2-(2-chloropropyl)-5-methyl-1,3,4-thiadiazole
CID 65208736
(5-methyl-1,3,4-thiadiazol-2-yl)methyl acetate
CID 130639064
(5-methyl-1,3,4-thiadiazol-2-yl)methanamine;hydrochloride
CID 11615231
2-(3-bromo-2-methylbutyl)-5-methyl-1,3,4-thiadiazole
CID 164654249
3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-amine
CID 65208842
3-amino-2-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-ol
CID 164661717
N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]butanamide
CID 110870149
N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]prop-2-enamide
CID 130879609
methyl N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]carbamate
CID 110870268
2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanethiol
CID 45123411

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one (CID 65208677) is 3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one is Cc1nnc(CC(=O)C(C)C)s1.
What is the InChIKey of 3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one?
The InChIKey is ZWVBUMSUJPJXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-5(2)7(11)4-8-10-9-6(3)12-8/h5H,4H2,1-3H3.
What are the key properties of 3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one?
3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one has a molecular weight of 184.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)butan-2-one is sourced from PubChem (CID 65208677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).