1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

C14H16N2OS2 — CID 52890591

IUPAC1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)CSc2nncs2)cc1
InChIInChI=1S/C14H16N2OS2/c1-14(2,3)11-6-4-10(5-7-11)12(17)8-18-13-16-15-9-19-13/h4-7,9H,8H2,1-3H3
InChIKeyATNNAOUCIVSHAH-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.81
Rot. Bonds4

About 1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone

1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (PubChem CID 52890591) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
PubChem CID52890591
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
SMILESCC(C)(C)c1ccc(C(=O)CSc2nncs2)cc1
InChIInChI=1S/C14H16N2OS2/c1-14(2,3)11-6-4-10(5-7-11)12(17)8-18-13-16-15-9-19-13/h4-7,9H,8H2,1-3H3
InChIKeyATNNAOUCIVSHAH-UHFFFAOYSA-N
XLogP3.81
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 43413959
1-(4-tert-butylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 972503
1-(3,4-difluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 43413969
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone
CID 7760132
1-[4-(difluoromethoxy)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 78766338
N-[2-hydroxy-5-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]phenyl]acetamide
CID 17411757
1-(3-fluorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 43226523
1-methyl-5-[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]-3H-indol-2-one
CID 8936118
1-(2-chlorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 43413965
1-(4-tert-butylphenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
CID 40622916
2-(1,3,4-thiadiazol-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 35987370
2-(4-bromophenyl)sulfanyl-1-(4-tert-butylphenyl)ethanone
CID 60624851

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone (CID 52890591) is 1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is CC(C)(C)c1ccc(C(=O)CSc2nncs2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
The InChIKey is ATNNAOUCIVSHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS2/c1-14(2,3)11-6-4-10(5-7-11)12(17)8-18-13-16-15-9-19-13/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone?
1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone has a molecular weight of 292.43 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone is sourced from PubChem (CID 52890591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).