1-(3-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)-N-methylpropan-2-amine

C16H16BrCl2NS — CID 66159819

IUPAC1-(3-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)-N-methylpropan-2-amine
SMILESCNC(CSc1cccc(Br)c1)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C16H16BrCl2NS/c1-20-12(9-14-15(18)6-3-7-16(14)19)10-21-13-5-2-4-11(17)8-13/h2-8,12,20H,9-10H2,1H3
InChIKeyJDGRKQCXNPCJAU-UHFFFAOYSA-N
MW405.19 g/mol
LogP5.68
Rot. Bonds6

About 1-(3-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)-N-methylpropan-2-amine

1-(3-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)-N-methylpropan-2-amine (PubChem CID 66159819) has the molecular formula C16H16BrCl2NS and a molecular weight of 405.19 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)-N-methylpropan-2-amine
PubChem CID66159819
Molecular FormulaC16H16BrCl2NS
Molecular Weight405.19 g/mol
Exact Mass402.96
IUPAC Name1-(3-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)-N-methylpropan-2-amine
SMILESCNC(CSc1cccc(Br)c1)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C16H16BrCl2NS/c1-20-12(9-14-15(18)6-3-7-16(14)19)10-21-13-5-2-4-11(17)8-13/h2-8,12,20H,9-10H2,1H3
InChIKeyJDGRKQCXNPCJAU-UHFFFAOYSA-N
XLogP5.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.19
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-dichlorophenyl)-N-methyl-3-(3-methylphenyl)sulfanylpropan-2-amine
CID 66088936
1-(3-bromophenyl)sulfanyl-N-methyl-3-phenylpropan-2-amine
CID 66160792
1-(2,6-dichlorophenyl)-N-methyl-3-(4-methylphenyl)sulfanylpropan-2-amine
CID 66065012
1-(2-chloro-6-fluorophenyl)-3-(3-chlorophenyl)sulfanyl-N-methylpropan-2-amine
CID 66147469
1-(2,6-dichlorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 62692778
1-(2-bromo-5-fluorophenyl)-3-(3-bromophenyl)sulfanyl-N-methylpropan-2-amine
CID 66158639
[1-(3-bromophenyl)sulfanyl-3-(2-chlorophenyl)propan-2-yl]hydrazine
CID 105238390
1-(3-chlorophenyl)sulfanyl-3-(2,6-difluorophenyl)-N-methylpropan-2-amine
CID 114932219
1-(3-bromophenyl)sulfanyl-3-(2-chloro-6-fluorophenyl)propan-2-amine
CID 66158625
2-(3-bromophenyl)sulfanyl-N-methyl-1-phenylethanamine
CID 64632010
1-(4-chlorophenyl)-3-(3-chlorophenyl)sulfanyl-N-methylpropan-2-amine
CID 66146432
1-(3-chloro-2-fluorophenyl)-N-methyl-3-(3-methylphenyl)sulfanylpropan-2-amine
CID 102857682

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)-N-methylpropan-2-amine?
The IUPAC name of 1-(3-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)-N-methylpropan-2-amine (CID 66159819) is 1-(3-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)-N-methylpropan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)-N-methylpropan-2-amine is CNC(CSc1cccc(Br)c1)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(3-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)-N-methylpropan-2-amine?
The InChIKey is JDGRKQCXNPCJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2NS/c1-20-12(9-14-15(18)6-3-7-16(14)19)10-21-13-5-2-4-11(17)8-13/h2-8,12,20H,9-10H2,1H3.
What are the key properties of 1-(3-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)-N-methylpropan-2-amine?
1-(3-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)-N-methylpropan-2-amine has a molecular weight of 405.19 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfanyl-3-(2,6-dichlorophenyl)-N-methylpropan-2-amine is sourced from PubChem (CID 66159819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).