3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide

C11H14BrNOS — CID 83926107

IUPAC3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
SMILESCOc1ccc(CC(C)C(N)=S)cc1Br
InChIInChI=1S/C11H14BrNOS/c1-7(11(13)15)5-8-3-4-10(14-2)9(12)6-8/h3-4,6-7H,5H2,1-2H3,(H2,13,15)
InChIKeyWHFKUXJAMJIYTP-UHFFFAOYSA-N
MW288.21 g/mol
LogP2.92
Rot. Bonds4

About 3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide

3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide (PubChem CID 83926107) has the molecular formula C11H14BrNOS and a molecular weight of 288.21 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
PubChem CID83926107
Molecular FormulaC11H14BrNOS
Molecular Weight288.21 g/mol
Exact Mass287.00
IUPAC Name3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
SMILESCOc1ccc(CC(C)C(N)=S)cc1Br
InChIInChI=1S/C11H14BrNOS/c1-7(11(13)15)5-8-3-4-10(14-2)9(12)6-8/h3-4,6-7H,5H2,1-2H3,(H2,13,15)
InChIKeyWHFKUXJAMJIYTP-UHFFFAOYSA-N
XLogP2.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 83935239
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2-amino-3-(3-bromo-4-methoxyphenyl)-N-methylpropanehydrazide
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(3-bromo-4-methoxyphenyl)methanamine
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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide (CID 83926107) is 3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide is COc1ccc(CC(C)C(N)=S)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide?
The InChIKey is WHFKUXJAMJIYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNOS/c1-7(11(13)15)5-8-3-4-10(14-2)9(12)6-8/h3-4,6-7H,5H2,1-2H3,(H2,13,15).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide?
3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide has a molecular weight of 288.21 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide is sourced from PubChem (CID 83926107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).