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

C12H13N3OS2 — CID 673893

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(N)s2)c(C)c1
InChIInChI=1S/C12H13N3OS2/c1-7-3-4-9(8(2)5-7)10(16)6-17-12-15-14-11(13)18-12/h3-5H,6H2,1-2H3,(H2,13,14)
InChIKeySZERRDGDXCSUQO-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.71
Rot. Bonds4

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

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone (PubChem CID 673893) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
PubChem CID673893
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc(N)s2)c(C)c1
InChIInChI=1S/C12H13N3OS2/c1-7-3-4-9(8(2)5-7)10(16)6-17-12-15-14-11(13)18-12/h3-5H,6H2,1-2H3,(H2,13,14)
InChIKeySZERRDGDXCSUQO-UHFFFAOYSA-N
XLogP2.71
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.71
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-(2,4,5-trimethylphenyl)ethanone
CID 2086647
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 5185807
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
2,2-Bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 3654621

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone (CID 673893) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)CSc2nnc(N)s2)c(C)c1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone?
The InChIKey is SZERRDGDXCSUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-7-3-4-9(8(2)5-7)10(16)6-17-12-15-14-11(13)18-12/h3-5H,6H2,1-2H3,(H2,13,14).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone has a molecular weight of 279.39 g/mol, XLogP of 2.71, 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-dimethylphenyl)ethanone is sourced from PubChem (CID 673893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).