N-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide

C12H16BrNO2S — CID 107033761

IUPACN-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide
SMILESCOc1cc(NC(=O)C(S)C(C)C)ccc1Br
InChIInChI=1S/C12H16BrNO2S/c1-7(2)11(17)12(15)14-8-4-5-9(13)10(6-8)16-3/h4-7,11,17H,1-3H3,(H,14,15)
InChIKeyVKLGLTSFSLYWPZ-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.35
Rot. Bonds4

About N-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide

N-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide (PubChem CID 107033761) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide
PubChem CID107033761
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC NameN-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide
SMILESCOc1cc(NC(=O)C(S)C(C)C)ccc1Br
InChIInChI=1S/C12H16BrNO2S/c1-7(2)11(17)12(15)14-8-4-5-9(13)10(6-8)16-3/h4-7,11,17H,1-3H3,(H,14,15)
InChIKeyVKLGLTSFSLYWPZ-UHFFFAOYSA-N
XLogP3.35
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(4-bromo-3-methoxyphenyl)propanamide;hydrochloride
CID 119290157
(2S)-2-amino-N-(4-bromo-3-methoxyphenyl)-3-methylpentanamide
CID 113314970
N-[(4-bromo-3-methoxyphenyl)carbamoyl]-2-chloropropanamide
CID 82860607
(2R)-2-amino-N-(4-bromo-3-methoxyphenyl)-2-phenylacetamide
CID 81425486
(2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 82859069
2-amino-N-(4-bromo-3-methoxyphenyl)hexanamide
CID 115443247
4-amino-5-(4-bromo-3-methoxyanilino)-5-oxopentanoic acid
CID 82867308
2-bromo-N-(3,4-dimethoxyphenyl)propanamide
CID 25219542
3,5-dibromo-N-(4-bromo-3-methoxyphenyl)benzamide
CID 107980534
(2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103928242
chloromethyl N-(4-bromo-3-methoxyphenyl)carbamate
CID 164652567
(2Z)-N-(4-bromo-3-methoxyphenyl)-2-hydroxyiminoacetamide
CID 86675606

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide (CID 107033761) is N-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide is COc1cc(NC(=O)C(S)C(C)C)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide?
The InChIKey is VKLGLTSFSLYWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c1-7(2)11(17)12(15)14-8-4-5-9(13)10(6-8)16-3/h4-7,11,17H,1-3H3,(H,14,15).
What are the key properties of N-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide?
N-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide has a molecular weight of 318.24 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-3-methyl-2-sulfanylbutanamide is sourced from PubChem (CID 107033761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).