N-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide

C10H12BrNOS — CID 83768513

IUPACN-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide
SMILESCc1ccc(NC(=O)C(C)S)cc1Br
InChIInChI=1S/C10H12BrNOS/c1-6-3-4-8(5-9(6)11)12-10(13)7(2)14/h3-5,7,14H,1-2H3,(H,12,13)
InChIKeyWFVCKUVFPNHKFY-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.01
Rot. Bonds2

About N-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide

N-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide (PubChem CID 83768513) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide
PubChem CID83768513
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC NameN-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide
SMILESCc1ccc(NC(=O)C(C)S)cc1Br
InChIInChI=1S/C10H12BrNOS/c1-6-3-4-8(5-9(6)11)12-10(13)7(2)14/h3-5,7,14H,1-2H3,(H,12,13)
InChIKeyWFVCKUVFPNHKFY-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.01
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

2-amino-N-(3-bromo-4-methylphenyl)propanamide
CID 63334898
N-(3-bromo-4-methylphenyl)-2-cyclopropylpropanamide
CID 79505881
N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77011754
3-bromo-N-(3-bromo-4-methylphenyl)-4-methylbenzamide
CID 81471558
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
1-(3-bromo-4-methylphenyl)-3-(4-methylphenyl)urea
CID 60728805
2-amino-N-(3-bromo-4-methylphenyl)-4-methoxybutanamide
CID 63334647
N-(3-bromo-4-methylphenyl)-2-carbamothioylbutanamide
CID 63334620
N-(3-bromo-4-methylphenyl)-2-ethylhexanamide
CID 55223159
N-(4-bromo-3-methylphenyl)-2-hydroxypropanamide
CID 82132450
2-bromo-N-(4-bromo-3-methylphenyl)propanamide
CID 12708491
(2S)-2-amino-N-(3-bromo-4-methylphenyl)-3-phenylpropanamide
CID 22691230

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide (CID 83768513) is N-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide is Cc1ccc(NC(=O)C(C)S)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide?
The InChIKey is WFVCKUVFPNHKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-6-3-4-8(5-9(6)11)12-10(13)7(2)14/h3-5,7,14H,1-2H3,(H,12,13).
What are the key properties of N-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide?
N-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide has a molecular weight of 274.18 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide is sourced from PubChem (CID 83768513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).