N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide

C12H16BrNOS — CID 107024172

IUPACN-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NCc1ccccc1Br
InChIInChI=1S/C12H16BrNOS/c1-8(2)11(16)12(15)14-7-9-5-3-4-6-10(9)13/h3-6,8,11,16H,7H2,1-2H3,(H,14,15)
InChIKeyLJACITVEXQTSIK-UHFFFAOYSA-N
MW302.24 g/mol
LogP3.02
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide

N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide (PubChem CID 107024172) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide
PubChem CID107024172
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC NameN-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NCc1ccccc1Br
InChIInChI=1S/C12H16BrNOS/c1-8(2)11(16)12(15)14-7-9-5-3-4-6-10(9)13/h3-6,8,11,16H,7H2,1-2H3,(H,14,15)
InChIKeyLJACITVEXQTSIK-UHFFFAOYSA-N
XLogP3.02
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromophenyl)methyl]acetamide
CID 2824953
3-amino-N-[(2-bromophenyl)methyl]butanamide
CID 61402410
N-[(2-bromophenyl)methyl]-2-oxopropanamide
CID 110478310
N-[(2-bromophenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309963
N-[(2-bromophenyl)methyl]-2-hydroxyacetamide
CID 115139901
(3S)-3-[(2-bromophenyl)methylamino]-4-methylpentanoic acid
CID 69229098
2-(3-aminophenyl)-N-[(2-bromophenyl)methyl]propanamide
CID 106591203
2-amino-N-[(2-bromophenyl)methyl]hexanamide
CID 61402483
N-[(2-bromophenyl)methyl]-2-(dimethylamino)acetamide
CID 110479783
(2S)-2-[(2-bromophenyl)methylcarbamoylamino]-N,N-dimethylpropanamide
CID 86819558
2-(2-bromophenyl)-N-[2-methyl-3-(methylamino)propyl]acetamide
CID 86813836
N-[(2-bromophenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61414231

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide (CID 107024172) is N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide is CC(C)C(S)C(=O)NCc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide?
The InChIKey is LJACITVEXQTSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-8(2)11(16)12(15)14-7-9-5-3-4-6-10(9)13/h3-6,8,11,16H,7H2,1-2H3,(H,14,15).
What are the key properties of N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide?
N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide has a molecular weight of 302.24 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-3-methyl-2-sulfanylbutanamide is sourced from PubChem (CID 107024172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).