N-[(4-bromophenyl)methyl]-N-methyl-3-phenyl-2-sulfanylpropanamide

C17H18BrNOS — CID 107024282

IUPACN-[(4-bromophenyl)methyl]-N-methyl-3-phenyl-2-sulfanylpropanamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)C(S)Cc1ccccc1
InChIInChI=1S/C17H18BrNOS/c1-19(12-14-7-9-15(18)10-8-14)17(20)16(21)11-13-5-3-2-4-6-13/h2-10,16,21H,11-12H2,1H3
InChIKeySRUKQYFDAVWSLB-UHFFFAOYSA-N
MW364.31 g/mol
LogP3.95
Rot. Bonds5

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

N-[(4-bromophenyl)methyl]-N-methyl-3-phenyl-2-sulfanylpropanamide (PubChem CID 107024282) has the molecular formula C17H18BrNOS and a molecular weight of 364.31 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-methyl-3-phenyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-methyl-3-phenyl-2-sulfanylpropanamide
PubChem CID107024282
Molecular FormulaC17H18BrNOS
Molecular Weight364.31 g/mol
Exact Mass363.03
IUPAC NameN-[(4-bromophenyl)methyl]-N-methyl-3-phenyl-2-sulfanylpropanamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)C(S)Cc1ccccc1
InChIInChI=1S/C17H18BrNOS/c1-19(12-14-7-9-15(18)10-8-14)17(20)16(21)11-13-5-3-2-4-6-13/h2-10,16,21H,11-12H2,1H3
InChIKeySRUKQYFDAVWSLB-UHFFFAOYSA-N
XLogP3.95
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 53.95
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

N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-phenyl-2-sulfanylpropanamide
CID 107024425
N-benzyl-4-bromo-N-methylbenzamide
CID 751372
N-methyl-3-phenyl-2-sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 107032185
1-[(4-bromophenyl)methyl-methylamino]-3-phenylpropan-2-ol
CID 112810893
(2S)-2-amino-N-[(4-ethylphenyl)methyl]-N-methyl-3-phenylpropanamide;hydrochloride
CID 119266895
3-[benzyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 22443965
(2S)-2-amino-N-benzyl-N,3,3-trimethylbutanamide
CID 61148158
3-phenyl-N,N-dipropyl-2-sulfanylpropanamide
CID 107019704
2-amino-N-benzyl-N,3,3-trimethylbutanamide
CID 76891956
N-methyl-N-(oxan-4-ylmethyl)-3-phenyl-2-sulfanylpropanamide
CID 107030011
N-[2-[benzyl(methyl)amino]-2-oxoethyl]-2-(4-bromophenyl)acetamide
CID 112992420
(2S)-N-benzyl-2-(6-bromonaphthalen-2-yl)oxy-N-methylpropanamide
CID 7786732

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-3-phenyl-2-sulfanylpropanamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-methyl-3-phenyl-2-sulfanylpropanamide (CID 107024282) is N-[(4-bromophenyl)methyl]-N-methyl-3-phenyl-2-sulfanylpropanamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-methyl-3-phenyl-2-sulfanylpropanamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-methyl-3-phenyl-2-sulfanylpropanamide is CN(Cc1ccc(Br)cc1)C(=O)C(S)Cc1ccccc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-methyl-3-phenyl-2-sulfanylpropanamide?
The InChIKey is SRUKQYFDAVWSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNOS/c1-19(12-14-7-9-15(18)10-8-14)17(20)16(21)11-13-5-3-2-4-6-13/h2-10,16,21H,11-12H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N-methyl-3-phenyl-2-sulfanylpropanamide?
N-[(4-bromophenyl)methyl]-N-methyl-3-phenyl-2-sulfanylpropanamide has a molecular weight of 364.31 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-methyl-3-phenyl-2-sulfanylpropanamide is sourced from PubChem (CID 107024282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).