N-[1-(3-bromophenyl)ethyl]-3-phenyl-2-sulfanylpropanamide

C17H18BrNOS — CID 107025803

IUPACN-[1-(3-bromophenyl)ethyl]-3-phenyl-2-sulfanylpropanamide
SMILESCC(NC(=O)C(S)Cc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H18BrNOS/c1-12(14-8-5-9-15(18)11-14)19-17(20)16(21)10-13-6-3-2-4-7-13/h2-9,11-12,16,21H,10H2,1H3,(H,19,20)
InChIKeyUQCJXSUVKDVSIH-UHFFFAOYSA-N
MW364.31 g/mol
LogP4.17
Rot. Bonds5

About N-[1-(3-bromophenyl)ethyl]-3-phenyl-2-sulfanylpropanamide

N-[1-(3-bromophenyl)ethyl]-3-phenyl-2-sulfanylpropanamide (PubChem CID 107025803) has the molecular formula C17H18BrNOS and a molecular weight of 364.31 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-3-phenyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-3-phenyl-2-sulfanylpropanamide
PubChem CID107025803
Molecular FormulaC17H18BrNOS
Molecular Weight364.31 g/mol
Exact Mass363.03
IUPAC NameN-[1-(3-bromophenyl)ethyl]-3-phenyl-2-sulfanylpropanamide
SMILESCC(NC(=O)C(S)Cc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H18BrNOS/c1-12(14-8-5-9-15(18)11-14)19-17(20)16(21)10-13-6-3-2-4-7-13/h2-9,11-12,16,21H,10H2,1H3,(H,19,20)
InChIKeyUQCJXSUVKDVSIH-UHFFFAOYSA-N
XLogP4.17
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 54.17
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-[(1S)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 28558064
(2S)-2-amino-N-[(1R)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 104898206
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
2-amino-N-[1-(3-bromophenyl)ethyl]propanamide;hydrochloride
CID 119285491
(2S)-2-amino-N-[1-(3-bromophenyl)ethyl]butanamide
CID 79025388
(2S)-2-acetamido-N-[(1R)-1-(3-bromophenyl)ethyl]propanamide
CID 94823421
2-benzyl-N,N'-bis(1-phenylethyl)propanediamide
CID 3756499
(2R)-N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860886
N-[1-(3-bromophenyl)ethyl]-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43889186
(2S)-2-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-3-methylpentanamide
CID 81376335
5-amino-N-[1-(3-bromophenyl)ethyl]-2-methylpentanamide
CID 104683795
2-(aminomethyl)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-methylpentanamide
CID 81376331

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-phenyl-2-sulfanylpropanamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-phenyl-2-sulfanylpropanamide (CID 107025803) is N-[1-(3-bromophenyl)ethyl]-3-phenyl-2-sulfanylpropanamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-3-phenyl-2-sulfanylpropanamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-3-phenyl-2-sulfanylpropanamide is CC(NC(=O)C(S)Cc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-3-phenyl-2-sulfanylpropanamide?
The InChIKey is UQCJXSUVKDVSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNOS/c1-12(14-8-5-9-15(18)11-14)19-17(20)16(21)10-13-6-3-2-4-7-13/h2-9,11-12,16,21H,10H2,1H3,(H,19,20).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-3-phenyl-2-sulfanylpropanamide?
N-[1-(3-bromophenyl)ethyl]-3-phenyl-2-sulfanylpropanamide has a molecular weight of 364.31 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-3-phenyl-2-sulfanylpropanamide is sourced from PubChem (CID 107025803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).