2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone

C13H14FN3OS2 — CID 110830554

IUPAC2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone
SMILESCCSc1nsc(NCC(=O)c2ccc(C)c(F)c2)n1
InChIInChI=1S/C13H14FN3OS2/c1-3-19-13-16-12(20-17-13)15-7-11(18)9-5-4-8(2)10(14)6-9/h4-6H,3,7H2,1-2H3,(H,15,16,17)
InChIKeyQAWWOERKQIZCNV-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.39
Rot. Bonds6

About 2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone

2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone (PubChem CID 110830554) has the molecular formula C13H14FN3OS2 and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone
PubChem CID110830554
Molecular FormulaC13H14FN3OS2
Molecular Weight311.41 g/mol
Exact Mass311.06
IUPAC Name2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone
SMILESCCSc1nsc(NCC(=O)c2ccc(C)c(F)c2)n1
InChIInChI=1S/C13H14FN3OS2/c1-3-19-13-16-12(20-17-13)15-7-11(18)9-5-4-8(2)10(14)6-9/h4-6H,3,7H2,1-2H3,(H,15,16,17)
InChIKeyQAWWOERKQIZCNV-UHFFFAOYSA-N
XLogP3.39
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethanone
CID 110825355
2-[(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(4-fluorophenyl)ethanone
CID 110825478
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone
CID 110830457
1-(3-fluoro-4-methylphenyl)decan-1-one
CID 55186019
1-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)ethanone
CID 107129792
1-(3-fluoro-4-methylphenyl)-2-[[4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-yl]amino]ethanone
CID 110830453
2-[[2-(diethylamino)-2-phenylethyl]amino]-1-(3-fluoro-4-methylphenyl)ethanone
CID 110830523
1-(3-fluoro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 107129938
1-(3,4-dimethylphenyl)-3-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)propan-2-one
CID 158599393
2-(4-chloro-3-nitroanilino)-1-(3-fluoro-4-methylphenyl)ethanone
CID 110825130
1-(4-fluorophenyl)-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethanone
CID 110825424
2-(2,3-difluorophenyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 62622276

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone?
The IUPAC name of 2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone (CID 110830554) is 2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone.
What is the SMILES notation for 2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone?
The canonical SMILES for 2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone is CCSc1nsc(NCC(=O)c2ccc(C)c(F)c2)n1.
What is the InChIKey of 2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone?
The InChIKey is QAWWOERKQIZCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS2/c1-3-19-13-16-12(20-17-13)15-7-11(18)9-5-4-8(2)10(14)6-9/h4-6H,3,7H2,1-2H3,(H,15,16,17).
What are the key properties of 2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone?
2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone has a molecular weight of 311.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-1-(3-fluoro-4-methylphenyl)ethanone is sourced from PubChem (CID 110830554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).