N-[2-(3-bromophenyl)ethyl]-N-methyl-3-sulfanylpropanamide

C12H16BrNOS — CID 115168103

IUPACN-[2-(3-bromophenyl)ethyl]-N-methyl-3-sulfanylpropanamide
SMILESCN(CCc1cccc(Br)c1)C(=O)CCS
InChIInChI=1S/C12H16BrNOS/c1-14(12(15)6-8-16)7-5-10-3-2-4-11(13)9-10/h2-4,9,16H,5-8H2,1H3
InChIKeySYSKRDZDERUQHC-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.77
Rot. Bonds5

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

N-[2-(3-bromophenyl)ethyl]-N-methyl-3-sulfanylpropanamide (PubChem CID 115168103) has the molecular formula C12H16BrNOS and a molecular weight of 302.24 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)ethyl]-N-methyl-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)ethyl]-N-methyl-3-sulfanylpropanamide
PubChem CID115168103
Molecular FormulaC12H16BrNOS
Molecular Weight302.24 g/mol
Exact Mass301.01
IUPAC NameN-[2-(3-bromophenyl)ethyl]-N-methyl-3-sulfanylpropanamide
SMILESCN(CCc1cccc(Br)c1)C(=O)CCS
InChIInChI=1S/C12H16BrNOS/c1-14(12(15)6-8-16)7-5-10-3-2-4-11(13)9-10/h2-4,9,16H,5-8H2,1H3
InChIKeySYSKRDZDERUQHC-UHFFFAOYSA-N
XLogP2.77
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid
CID 115163898
4-amino-N-[2-(3-bromophenyl)ethyl]-N,4-dimethylpentanamide
CID 115157634
N-[2-(3-bromophenyl)ethyl]-2-cyano-N-methylacetamide
CID 82134700
3-amino-N-[2-(3-bromophenyl)ethyl]-N-methylbutanamide
CID 115154426
1-amino-N-[2-(3-bromophenyl)ethyl]-N-methylcyclopropane-1-carboxamide
CID 115190038
3-amino-N-[2-(3-bromophenyl)ethyl]-2-hydroxy-N-methylpropanamide
CID 115180860
3-amino-N-[2-(3-bromophenyl)ethyl]-N,2-dimethylpropanamide
CID 115153894
3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-N-methylpropanamide
CID 112792574
3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042488
N-methyl-N-[2-(3-methylphenyl)ethyl]pentanamide
CID 23577992
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985
3-(3-bromophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpropanamide
CID 54993578

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)ethyl]-N-methyl-3-sulfanylpropanamide?
The IUPAC name of N-[2-(3-bromophenyl)ethyl]-N-methyl-3-sulfanylpropanamide (CID 115168103) is N-[2-(3-bromophenyl)ethyl]-N-methyl-3-sulfanylpropanamide.
What is the SMILES notation for N-[2-(3-bromophenyl)ethyl]-N-methyl-3-sulfanylpropanamide?
The canonical SMILES for N-[2-(3-bromophenyl)ethyl]-N-methyl-3-sulfanylpropanamide is CN(CCc1cccc(Br)c1)C(=O)CCS.
What is the InChIKey of N-[2-(3-bromophenyl)ethyl]-N-methyl-3-sulfanylpropanamide?
The InChIKey is SYSKRDZDERUQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNOS/c1-14(12(15)6-8-16)7-5-10-3-2-4-11(13)9-10/h2-4,9,16H,5-8H2,1H3.
What are the key properties of N-[2-(3-bromophenyl)ethyl]-N-methyl-3-sulfanylpropanamide?
N-[2-(3-bromophenyl)ethyl]-N-methyl-3-sulfanylpropanamide has a molecular weight of 302.24 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)ethyl]-N-methyl-3-sulfanylpropanamide is sourced from PubChem (CID 115168103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).