N-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide

C13H18BrNOS — CID 115168128

IUPACN-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide
SMILESCC(C)(CNC(=O)CCS)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNOS/c1-13(2,9-15-12(16)7-8-17)10-3-5-11(14)6-4-10/h3-6,17H,7-9H2,1-2H3,(H,15,16)
InChIKeyKMJSANWISZFNKX-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.16
Rot. Bonds5

About N-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide

N-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide (PubChem CID 115168128) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide
PubChem CID115168128
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC NameN-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide
SMILESCC(C)(CNC(=O)CCS)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNOS/c1-13(2,9-15-12(16)7-8-17)10-3-5-11(14)6-4-10/h3-6,17H,7-9H2,1-2H3,(H,15,16)
InChIKeyKMJSANWISZFNKX-UHFFFAOYSA-N
XLogP3.16
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.16
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-methyl-2-pyridin-3-ylpropyl)-3-sulfanylpropanamide
CID 115168144
N-[3-[[2-(4-bromophenyl)-2-methylpropyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 55716370
2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol
CID 115224463
N-[2-(4-chlorophenyl)-2-methylpropyl]-2-sulfanylacetamide
CID 115167558
N-[2-(4-bromophenyl)-2-methylpropyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 55716404
N-[2-(4-bromophenyl)-2-methylpropyl]-3-(1H-indol-3-yl)propanamide
CID 55716276
4-bromo-N-[2-(4-chlorophenyl)-2-methylpropyl]benzamide
CID 113090383
3-chloro-N-[2-(4-chlorophenyl)-2-methylpropyl]propanamide
CID 110480800
N-[2-(4-bromophenyl)-2-methylpropyl]-2-cyclopentylsulfonylacetamide
CID 78889350
N-[2-(4-bromophenyl)-2-methylpropyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 115182484
N-[2-(4-bromophenyl)-2-methylpropyl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119733957
N-[2-(4-bromophenyl)-2-methylpropyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505957

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide?
The IUPAC name of N-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide (CID 115168128) is N-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide.
What is the SMILES notation for N-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide?
The canonical SMILES for N-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide is CC(C)(CNC(=O)CCS)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide?
The InChIKey is KMJSANWISZFNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-13(2,9-15-12(16)7-8-17)10-3-5-11(14)6-4-10/h3-6,17H,7-9H2,1-2H3,(H,15,16).
What are the key properties of N-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide?
N-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide has a molecular weight of 316.26 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide is sourced from PubChem (CID 115168128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).