1-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C13H14N2OS2 — CID 798169

IUPAC1-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(C)s2)c(C)c1
InChIInChI=1S/C13H14N2OS2/c1-8-4-5-11(9(2)6-8)12(16)7-17-13-15-14-10(3)18-13/h4-6H,7H2,1-3H3
InChIKeyHLHGRYBVRYYTFB-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.44
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

1-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 798169) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID798169
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Name1-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc(C(=O)CSc2nnc(C)s2)c(C)c1
InChIInChI=1S/C13H14N2OS2/c1-8-4-5-11(9(2)6-8)12(16)7-17-13-15-14-10(3)18-13/h4-6H,7H2,1-3H3
InChIKeyHLHGRYBVRYYTFB-UHFFFAOYSA-N
XLogP3.44
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 673893
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2086647
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 5185807
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
S-(5-methyl-1,3,4-thiadiazol-2-yl) naphthalene-2-carbothioate
CID 168285688
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
1-(4-Methylphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)ethanone
CID 851794
1-(4-Fluorophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfinyl]ethanone
CID 90666512
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfinyl]-1-[4-(trifluoromethyl)phenyl]ethanone
CID 90666515

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 798169) is 1-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1ccc(C(=O)CSc2nnc(C)s2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is HLHGRYBVRYYTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-8-4-5-11(9(2)6-8)12(16)7-17-13-15-14-10(3)18-13/h4-6H,7H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 278.40 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 798169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).