1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one

C15H18N2OS3 — CID 84602760

IUPAC1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
SMILESCCSc1nnc(SC(C)C(=O)c2cc(C)ccc2C)s1
InChIInChI=1S/C15H18N2OS3/c1-5-19-14-16-17-15(21-14)20-11(4)13(18)12-8-9(2)6-7-10(12)3/h6-8,11H,5H2,1-4H3
InChIKeyZUTXZEWZOILVNN-UHFFFAOYSA-N
MW338.52 g/mol
LogP4.63
Rot. Bonds6

About 1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one

1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one (PubChem CID 84602760) has the molecular formula C15H18N2OS3 and a molecular weight of 338.52 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
PubChem CID84602760
Molecular FormulaC15H18N2OS3
Molecular Weight338.52 g/mol
Exact Mass338.06
IUPAC Name1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
SMILESCCSc1nnc(SC(C)C(=O)c2cc(C)ccc2C)s1
InChIInChI=1S/C15H18N2OS3/c1-5-19-14-16-17-15(21-14)20-11(4)13(18)12-8-9(2)6-7-10(12)3/h6-8,11H,5H2,1-4H3
InChIKeyZUTXZEWZOILVNN-UHFFFAOYSA-N
XLogP4.63
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one with MolForge

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Related Compounds

1-(2,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 43413973
N-[4-[(2S)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 9457650
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 51141770
1-(2,5-dimethylphenyl)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-1-one
CID 60626379
1-(2,5-dimethylphenyl)-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]propan-1-one
CID 102925385
N-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46624646
1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
CID 103705523
N-(3-chloro-2-methylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 84877731
(2R)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 30208813
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethylphenyl)propan-1-one
CID 8723993
1-(2,5-dimethylphenyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-one
CID 62268043
(2R)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,5-dimethylphenyl)propan-1-one
CID 30834816

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one (CID 84602760) is 1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one is CCSc1nnc(SC(C)C(=O)c2cc(C)ccc2C)s1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
The InChIKey is ZUTXZEWZOILVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS3/c1-5-19-14-16-17-15(21-14)20-11(4)13(18)12-8-9(2)6-7-10(12)3/h6-8,11H,5H2,1-4H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one?
1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one has a molecular weight of 338.52 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 84602760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).