3-(4-methylphenyl)-4H-1,2,4-thiadiazol-5-one

C9H8N2OS — CID 135697429

IUPAC3-(4-methylphenyl)-4H-1,2,4-thiadiazol-5-one
SMILESCc1ccc(-c2nsc(=O)[nH]2)cc1
InChIInChI=1S/C9H8N2OS/c1-6-2-4-7(5-3-6)8-10-9(12)13-11-8/h2-5H,1H3,(H,10,11,12)
InChIKeyXXKKENPLAPXKFL-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.81
Rot. Bonds1

About 3-(4-methylphenyl)-4H-1,2,4-thiadiazol-5-one

3-(4-methylphenyl)-4H-1,2,4-thiadiazol-5-one (PubChem CID 135697429) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 3-(4-methylphenyl)-4H-1,2,4-thiadiazol-5-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-4H-1,2,4-thiadiazol-5-one
PubChem CID135697429
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name3-(4-methylphenyl)-4H-1,2,4-thiadiazol-5-one
SMILESCc1ccc(-c2nsc(=O)[nH]2)cc1
InChIInChI=1S/C9H8N2OS/c1-6-2-4-7(5-3-6)8-10-9(12)13-11-8/h2-5H,1H3,(H,10,11,12)
InChIKeyXXKKENPLAPXKFL-UHFFFAOYSA-N
XLogP1.81
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-methylphenyl)-4H-1,2,4-thiadiazol-5-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

3-Phenyl-4,5-dihydro-1,2,4-oxadiazol-5-one
CID 135418577
4-Amino-6-phenyl-s-triazine-2-ol
CID 135408760
4-Methylsulfanyl-6-phenyl-1,3,5-triazin-2-ol
CID 15961
2-methyl-3-phenyl-2H-(1,2,4)thiadiazol-5-ylideneamine
CID 10375297
6-(4-methylphenyl)-4-sulfanylidene-1H-1,3,5-triazin-2-one
CID 12582389
3-(2-methylphenyl)-4H-1,2,4-thiadiazol-5-one
CID 135504048
3-(3-Methylphenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one
CID 135839721
4,6-Bis(4-methylphenyl)-1,3,5-triazin-2(1H)-one
CID 135402212
3-(p-Tolyl)-1H-1,2,4-triazol-5(4H)-one
CID 135463862
3-(3-methylphenyl)-4H-1,2,4-thiadiazol-5-one
CID 135411149
3-(2-phenylethyl)-4H-1,2,4-thiadiazol-5-one
CID 137224948
3-[(3-methylphenyl)methyl]-4H-1,2,4-thiadiazol-5-one
CID 162669121

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-4H-1,2,4-thiadiazol-5-one?
The IUPAC name of 3-(4-methylphenyl)-4H-1,2,4-thiadiazol-5-one (CID 135697429) is 3-(4-methylphenyl)-4H-1,2,4-thiadiazol-5-one.
What is the SMILES notation for 3-(4-methylphenyl)-4H-1,2,4-thiadiazol-5-one?
The canonical SMILES for 3-(4-methylphenyl)-4H-1,2,4-thiadiazol-5-one is Cc1ccc(-c2nsc(=O)[nH]2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-4H-1,2,4-thiadiazol-5-one?
The InChIKey is XXKKENPLAPXKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c1-6-2-4-7(5-3-6)8-10-9(12)13-11-8/h2-5H,1H3,(H,10,11,12).
What are the key properties of 3-(4-methylphenyl)-4H-1,2,4-thiadiazol-5-one?
3-(4-methylphenyl)-4H-1,2,4-thiadiazol-5-one has a molecular weight of 192.24 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-4H-1,2,4-thiadiazol-5-one is sourced from PubChem (CID 135697429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).