1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone

C14H17N3OS2 — CID 892721

IUPAC1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CSc2nnc(N)s2)c1C
InChIInChI=1S/C14H17N3OS2/c1-7-5-8(2)12(10(4)18)9(3)11(7)6-19-14-17-16-13(15)20-14/h5H,6H2,1-4H3,(H2,15,16)
InChIKeyPPVGXXXGJWLBRY-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.54
Rot. Bonds4

About 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone

1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone (PubChem CID 892721) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
PubChem CID892721
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CSc2nnc(N)s2)c1C
InChIInChI=1S/C14H17N3OS2/c1-7-5-8(2)12(10(4)18)9(3)11(7)6-19-14-17-16-13(15)20-14/h5H,6H2,1-4H3,(H2,15,16)
InChIKeyPPVGXXXGJWLBRY-UHFFFAOYSA-N
XLogP3.54
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.54
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-(2,4,5-trimethylphenyl)ethanone
CID 2086647
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 5185807
2-[(5-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
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
N-{5-[(3-acetyl-2,4,6-trimethylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}acetamide
CID 806188

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone?
The IUPAC name of 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone (CID 892721) is 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone.
What is the SMILES notation for 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone?
The canonical SMILES for 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone is CC(=O)c1c(C)cc(C)c(CSc2nnc(N)s2)c1C.
What is the InChIKey of 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone?
The InChIKey is PPVGXXXGJWLBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c1-7-5-8(2)12(10(4)18)9(3)11(7)6-19-14-17-16-13(15)20-14/h5H,6H2,1-4H3,(H2,15,16).
What are the key properties of 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone?
1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone has a molecular weight of 307.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone is sourced from PubChem (CID 892721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).