1-(4-methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone

C12H12N2OS — CID 851794

IUPAC1-(4-methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone
SMILESCc1ccc(C(=O)Cc2nnc(C)s2)cc1
InChIInChI=1S/C12H12N2OS/c1-8-3-5-10(6-4-8)11(15)7-12-14-13-9(2)16-12/h3-6H,7H2,1-2H3
InChIKeyWHIIUCBIAWHMRH-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.58
Rot. Bonds3

About 1-(4-methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone

1-(4-methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone (PubChem CID 851794) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone
PubChem CID851794
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name1-(4-methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone
SMILESCc1ccc(C(=O)Cc2nnc(C)s2)cc1
InChIInChI=1S/C12H12N2OS/c1-8-3-5-10(6-4-8)11(15)7-12-14-13-9(2)16-12/h3-6H,7H2,1-2H3
InChIKeyWHIIUCBIAWHMRH-UHFFFAOYSA-N
XLogP2.58
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 723650
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 590147
1-(4-Isopropylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethanone
CID 2224324
1-(2,5-Dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethanone
CID 1289618
1-(4-Fluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 723651
3-(5-Amino-1,3,4-thiadiazol-2-yl)-1-phenylpropan-1-one
CID 877114
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone
CID 90666515
4-(5-Amino-1,3,4-thiadiazol-2-yl)-1-phenylbutan-1-one
CID 50994807
1-(2,4-Dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 798169
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 722458
Cambridge id 6282712
CID 817672
1-(4-Tert-butylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
CID 972503

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone (CID 851794) is 1-(4-methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone is Cc1ccc(C(=O)Cc2nnc(C)s2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone?
The InChIKey is WHIIUCBIAWHMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-8-3-5-10(6-4-8)11(15)7-12-14-13-9(2)16-12/h3-6H,7H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone?
1-(4-methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone has a molecular weight of 232.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone is sourced from PubChem (CID 851794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).