1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine

C16H18BrNS — CID 82969145

IUPAC1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1Sc1cccc(C)c1
InChIInChI=1S/C16H18BrNS/c1-11-5-4-6-14(9-11)19-16-10-13(17)7-8-15(16)12(2)18-3/h4-10,12,18H,1-3H3
InChIKeyTWEPNFOAQZWDMB-UHFFFAOYSA-N
MW336.30 g/mol
LogP5.19
Rot. Bonds4

About 1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine

1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine (PubChem CID 82969145) has the molecular formula C16H18BrNS and a molecular weight of 336.30 g/mol. Its IUPAC name is 1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine
PubChem CID82969145
Molecular FormulaC16H18BrNS
Molecular Weight336.30 g/mol
Exact Mass335.03
IUPAC Name1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1Sc1cccc(C)c1
InChIInChI=1S/C16H18BrNS/c1-11-5-4-6-14(9-11)19-16-10-13(17)7-8-15(16)12(2)18-3/h4-10,12,18H,1-3H3
InChIKeyTWEPNFOAQZWDMB-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.30
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-(3-bromophenyl)sulfanylphenyl]-N-methylethanamine
CID 82969698
1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]ethanol
CID 82972642
1-[3-bromo-4-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine
CID 63534064
1-[4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-methylethanamine
CID 82969452
1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine
CID 82969297
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(3-methylphenyl)aniline
CID 82967869
1,2-bis[(3-methylphenyl)sulfanyl]benzene
CID 58715664
(1S)-1-[2-bromo-4-(3-methylphenyl)sulfanylphenyl]ethanol
CID 114070081
1-[4-bromo-2-(2-methylbutylsulfanyl)phenyl]-N-methylethanamine
CID 107750855
1-[4-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
CID 82954356
1-(4-bromo-2-pyridin-4-ylsulfanylphenyl)-N-ethylethanamine
CID 82969170
N-[1-[5-bromo-2-(3-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 82956925

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine?
The IUPAC name of 1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine (CID 82969145) is 1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine is CNC(C)c1ccc(Br)cc1Sc1cccc(C)c1.
What is the InChIKey of 1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine?
The InChIKey is TWEPNFOAQZWDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNS/c1-11-5-4-6-14(9-11)19-16-10-13(17)7-8-15(16)12(2)18-3/h4-10,12,18H,1-3H3.
What are the key properties of 1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine?
1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine has a molecular weight of 336.30 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(3-methylphenyl)sulfanylphenyl]-N-methylethanamine is sourced from PubChem (CID 82969145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).