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

C15H18N2OS2 — CID 158599393

IUPAC1-(3,4-dimethylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-one
SMILESCCSc1nsc(CC(=O)Cc2ccc(C)c(C)c2)n1
InChIInChI=1S/C15H18N2OS2/c1-4-19-15-16-14(20-17-15)9-13(18)8-12-6-5-10(2)11(3)7-12/h5-7H,4,8-9H2,1-3H3
InChIKeyYUTXLZBFSIAWKB-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.62
Rot. Bonds6

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

1-(3,4-dimethylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-one (PubChem CID 158599393) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-one
PubChem CID158599393
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC Name1-(3,4-dimethylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-one
SMILESCCSc1nsc(CC(=O)Cc2ccc(C)c(C)c2)n1
InChIInChI=1S/C15H18N2OS2/c1-4-19-15-16-14(20-17-15)9-13(18)8-12-6-5-10(2)11(3)7-12/h5-7H,4,8-9H2,1-3H3
InChIKeyYUTXLZBFSIAWKB-UHFFFAOYSA-N
XLogP3.62
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dimethylphenyl)-3-pyridin-3-ylpropan-2-one
CID 62551189
1-(2-amino-1,3-thiazol-4-yl)-3-(3,4-dimethylphenyl)propan-2-one
CID 116575765
1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one
CID 65129763
4-amino-1-(3,4-dimethylphenyl)-4-methylpentan-2-one
CID 116581156
1-(3-bromophenyl)-3-(3,4-dimethylphenyl)propan-2-one
CID 55186208
1-(3,4-dimethylphenyl)-3-pyridin-2-ylpropan-2-one
CID 15055632
1-(3,4-dimethylphenyl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one
CID 115333101
1-(3,4-dimethylphenyl)-3-(1-propylimidazol-2-yl)propan-2-one
CID 79744738
1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one
CID 62901853
1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one
CID 114473536
1-(3,4-dimethylphenyl)-3-(1-propan-2-ylpyrazol-3-yl)propan-2-one
CID 64773333
4-amino-1-(3,4-dimethylphenyl)heptan-2-one
CID 116607937

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-one (CID 158599393) is 1-(3,4-dimethylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-one is CCSc1nsc(CC(=O)Cc2ccc(C)c(C)c2)n1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-one?
The InChIKey is YUTXLZBFSIAWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c1-4-19-15-16-14(20-17-15)9-13(18)8-12-6-5-10(2)11(3)7-12/h5-7H,4,8-9H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-one?
1-(3,4-dimethylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-one has a molecular weight of 306.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-one is sourced from PubChem (CID 158599393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).