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

C13H17BrN2O2S — CID 142678350

IUPAC3-bromo-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide
SMILESCSCC(C)(C)NC(=O)c1cccc(Br)c1C(N)=O
InChIInChI=1S/C13H17BrN2O2S/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)
InChIKeyZVNJMQYDIKFKQN-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.42
Rot. Bonds5

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

3-bromo-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide (PubChem CID 142678350) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 3-bromo-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3-bromo-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide
PubChem CID142678350
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name3-bromo-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide
SMILESCSCC(C)(C)NC(=O)c1cccc(Br)c1C(N)=O
InChIInChI=1S/C13H17BrN2O2S/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)
InChIKeyZVNJMQYDIKFKQN-UHFFFAOYSA-N
XLogP2.42
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide
CID 142678346
2-iodo-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzamide
CID 141307240
2-bromo-N-(2-methylbutan-2-yl)benzamide
CID 24700588
2-[(1-amino-2-methylpropan-2-yl)amino]-6-bromobenzamide
CID 114884778
N-(2-methyl-1-methylsulfanylpropan-2-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 22066223
2-bromo-6-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 114559568
1-N,2-N,3-N-tritert-butylbenzene-1,2,3-tricarboxamide
CID 141065547
N-(1-amino-2-methylpropan-2-yl)naphthalene-1-carboxamide;hydrochloride
CID 119522938
2-N-(2-methylhexan-2-yl)benzene-1,2-dicarboxamide
CID 121292910
2-N-(1-hydroxy-2-methylpropan-2-yl)-3-phenylbenzene-1,2-dicarboxamide
CID 141058032
2-bromo-N-(4-bromo-2-methylbutan-2-yl)-3-methylbenzamide
CID 107984046
2-bromo-N-(1-chloro-2-methylpropan-2-yl)-3-fluorobenzamide
CID 114295348

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide?
The IUPAC name of 3-bromo-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide (CID 142678350) is 3-bromo-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 3-bromo-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide?
The canonical SMILES for 3-bromo-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide is CSCC(C)(C)NC(=O)c1cccc(Br)c1C(N)=O.
What is the InChIKey of 3-bromo-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide?
The InChIKey is ZVNJMQYDIKFKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/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-bromo-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide?
3-bromo-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide has a molecular weight of 345.26 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 142678350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).