3-fluoro-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide

C13H17FN2O2S — CID 142678346

IUPAC3-fluoro-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide
SMILESCSCC(C)(C)NC(=O)c1cccc(F)c1C(N)=O
InChIInChI=1S/C13H17FN2O2S/c1-13(2,7-19-3)16-12(18)8-5-4-6-9(14)10(8)11(15)17/h4-6H,7H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeySVJBWBPEVAWKMS-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.80
Rot. Bonds5

About 3-fluoro-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide

3-fluoro-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide (PubChem CID 142678346) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-fluoro-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide
PubChem CID142678346
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name3-fluoro-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide
SMILESCSCC(C)(C)NC(=O)c1cccc(F)c1C(N)=O
InChIInChI=1S/C13H17FN2O2S/c1-13(2,7-19-3)16-12(18)8-5-4-6-9(14)10(8)11(15)17/h4-6H,7H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeySVJBWBPEVAWKMS-UHFFFAOYSA-N
XLogP1.80
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide
CID 142678350
2-iodo-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzamide
CID 141307240
N-(2-methyl-1-methylsulfanylpropan-2-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 22066223
3-fluoro-2-hydrazinyl-N-(2-methylbutan-2-yl)benzamide
CID 62661471
2-fluoro-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 1241760
2-bromo-N-(1-chloro-2-methylpropan-2-yl)-3-fluorobenzamide
CID 114295348
CID 161042703
CID 161042703
N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(ethylamino)-3-fluorobenzamide
CID 62660729
2-bromo-6-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 114559568
2-fluoro-N-[2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-oxoethyl]benzamide
CID 103711880
N-(4-chloro-2-methylbutan-2-yl)-2-fluoro-6-hydroxybenzamide
CID 107016993
N-(1-amino-2-phenylpropan-2-yl)-2-fluorobenzamide
CID 105060348

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide?
The IUPAC name of 3-fluoro-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide (CID 142678346) is 3-fluoro-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 3-fluoro-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide?
The canonical SMILES for 3-fluoro-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide is CSCC(C)(C)NC(=O)c1cccc(F)c1C(N)=O.
What is the InChIKey of 3-fluoro-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide?
The InChIKey is SVJBWBPEVAWKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-13(2,7-19-3)16-12(18)8-5-4-6-9(14)10(8)11(15)17/h4-6H,7H2,1-3H3,(H2,15,17)(H,16,18).
What are the key properties of 3-fluoro-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide?
3-fluoro-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide has a molecular weight of 284.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 142678346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).