1-(2,5-diethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C16H20N2OS3 — CID 112776297

IUPAC1-(2,5-diethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCCSc1nnc(SCC(=O)c2cc(CC)ccc2CC)s1
InChIInChI=1S/C16H20N2OS3/c1-4-11-7-8-12(5-2)13(9-11)14(19)10-21-16-18-17-15(22-16)20-6-3/h7-9H,4-6,10H2,1-3H3
InChIKeyCVJZPQJIABOWSK-UHFFFAOYSA-N
MW352.55 g/mol
LogP4.75
Rot. Bonds8

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

1-(2,5-diethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 112776297) has the molecular formula C16H20N2OS3 and a molecular weight of 352.55 g/mol. Its IUPAC name is 1-(2,5-diethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,5-diethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID112776297
Molecular FormulaC16H20N2OS3
Molecular Weight352.55 g/mol
Exact Mass352.07
IUPAC Name1-(2,5-diethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCCSc1nnc(SCC(=O)c2cc(CC)ccc2CC)s1
InChIInChI=1S/C16H20N2OS3/c1-4-11-7-8-12(5-2)13(9-11)14(19)10-21-16-18-17-15(22-16)20-6-3/h7-9H,4-6,10H2,1-3H3
InChIKeyCVJZPQJIABOWSK-UHFFFAOYSA-N
XLogP4.75
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone
CID 30078957
N-(4-ethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2661362
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 84602735
1-(2,5-diethylphenyl)-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 52887676
1-(2,5-diethylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 7459222
1-(2,5-diethylphenyl)-2-(4-phenylphthalazin-1-yl)sulfanylethanone
CID 7915582
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,5-diethylphenyl)ethanone
CID 7534155
N-[4-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]acetamide
CID 7692278
5-[[[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]methyl]-2-methoxybenzoic acid
CID 2440783
2-[[5-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 2469060
1-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
CID 39905896
methyl 3-[3-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7737920

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,5-diethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 112776297) is 1-(2,5-diethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,5-diethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,5-diethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is CCSc1nnc(SCC(=O)c2cc(CC)ccc2CC)s1.
What is the InChIKey of 1-(2,5-diethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is CVJZPQJIABOWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS3/c1-4-11-7-8-12(5-2)13(9-11)14(19)10-21-16-18-17-15(22-16)20-6-3/h7-9H,4-6,10H2,1-3H3.
What are the key properties of 1-(2,5-diethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-(2,5-diethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 352.55 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 112776297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).