4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide

C13H18BrNOS — CID 107023162

IUPAC4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide
SMILESCC(C)C(C)N(C)C(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H18BrNOS/c1-8(2)9(3)15(4)13(16)11-6-5-10(14)7-12(11)17/h5-9,17H,1-4H3
InChIKeyHDNDLINTWBZGPQ-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.85
Rot. Bonds3

About 4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide

4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide (PubChem CID 107023162) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide
PubChem CID107023162
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide
SMILESCC(C)C(C)N(C)C(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H18BrNOS/c1-8(2)9(3)15(4)13(16)11-6-5-10(14)7-12(11)17/h5-9,17H,1-4H3
InChIKeyHDNDLINTWBZGPQ-UHFFFAOYSA-N
XLogP3.85
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide (CID 107023162) is 4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide is CC(C)C(C)N(C)C(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide?
The InChIKey is HDNDLINTWBZGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-8(2)9(3)15(4)13(16)11-6-5-10(14)7-12(11)17/h5-9,17H,1-4H3.
What are the key properties of 4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide?
4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide has a molecular weight of 316.26 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-sulfanylbenzamide is sourced from PubChem (CID 107023162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).