1-[2,4,6-trimethyl-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]ethanone

C14H16N2OS2 — CID 47096364

IUPAC1-[2,4,6-trimethyl-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CSc2nncs2)c1C
InChIInChI=1S/C14H16N2OS2/c1-8-5-9(2)13(11(4)17)10(3)12(8)6-18-14-16-15-7-19-14/h5,7H,6H2,1-4H3
InChIKeyPNSISQDPVKIIMQ-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.96
Rot. Bonds4

About 1-[2,4,6-trimethyl-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]ethanone

1-[2,4,6-trimethyl-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]ethanone (PubChem CID 47096364) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 1-[2,4,6-trimethyl-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2,4,6-trimethyl-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]ethanone
PubChem CID47096364
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name1-[2,4,6-trimethyl-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CSc2nncs2)c1C
InChIInChI=1S/C14H16N2OS2/c1-8-5-9(2)13(11(4)17)10(3)12(8)6-18-14-16-15-7-19-14/h5,7H,6H2,1-4H3
InChIKeyPNSISQDPVKIIMQ-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2,4,6-trimethyl-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,4,6-trimethyl-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]ethanone?
The IUPAC name of 1-[2,4,6-trimethyl-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]ethanone (CID 47096364) is 1-[2,4,6-trimethyl-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2,4,6-trimethyl-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[2,4,6-trimethyl-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]ethanone is CC(=O)c1c(C)cc(C)c(CSc2nncs2)c1C.
What is the InChIKey of 1-[2,4,6-trimethyl-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]ethanone?
The InChIKey is PNSISQDPVKIIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS2/c1-8-5-9(2)13(11(4)17)10(3)12(8)6-18-14-16-15-7-19-14/h5,7H,6H2,1-4H3.
What are the key properties of 1-[2,4,6-trimethyl-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]ethanone?
1-[2,4,6-trimethyl-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]ethanone has a molecular weight of 292.43 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,6-trimethyl-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)phenyl]ethanone is sourced from PubChem (CID 47096364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).