2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone

C13H15N3OS2 — CID 2086647

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnc(N)s2)cc1C
InChIInChI=1S/C13H15N3OS2/c1-7-4-9(3)10(5-8(7)2)11(17)6-18-13-16-15-12(14)19-13/h4-5H,6H2,1-3H3,(H2,14,15)
InChIKeyBQSKENOAFYUSSR-UHFFFAOYSA-N
MW293.42 g/mol
LogP3.02
Rot. Bonds4

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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone (PubChem CID 2086647) has the molecular formula C13H15N3OS2 and a molecular weight of 293.42 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
PubChem CID2086647
Molecular FormulaC13H15N3OS2
Molecular Weight293.42 g/mol
Exact Mass293.07
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(C(=O)CSc2nnc(N)s2)cc1C
InChIInChI=1S/C13H15N3OS2/c1-7-4-9(3)10(5-8(7)2)11(17)6-18-13-16-15-12(14)19-13/h4-5H,6H2,1-3H3,(H2,14,15)
InChIKeyBQSKENOAFYUSSR-UHFFFAOYSA-N
XLogP3.02
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(2,4,6-trimethylphenyl)ethanone
CID 5185807
2-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 590147
2-[(5-Amino-1,3,4-thiadiazol-2-yl)thio]-1-(2-naphthyl)ethanone
CID 969552
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2441871
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 2522294
1-(2,5-Dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethanone
CID 1289618
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 3413328
2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-1-biphenyl-4-yl-ethanone
CID 602369
2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-1-phenylethanone
CID 673933
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 723662
1-(2,4-Dimethylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 798169

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone (CID 2086647) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone is Cc1cc(C)c(C(=O)CSc2nnc(N)s2)cc1C.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is BQSKENOAFYUSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS2/c1-7-4-9(3)10(5-8(7)2)11(17)6-18-13-16-15-12(14)19-13/h4-5H,6H2,1-3H3,(H2,14,15).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 293.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 2086647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).