2-bromo-3-methyl-N-[2-(4-methylphenyl)sulfanylphenyl]aniline

C20H18BrNS — CID 164683323

IUPAC2-bromo-3-methyl-N-[2-(4-methylphenyl)sulfanylphenyl]aniline
SMILESCc1ccc(Sc2ccccc2Nc2cccc(C)c2Br)cc1
InChIInChI=1S/C20H18BrNS/c1-14-10-12-16(13-11-14)23-19-9-4-3-7-17(19)22-18-8-5-6-15(2)20(18)21/h3-13,22H,1-2H3
InChIKeyDIGMCOGJASHNNW-UHFFFAOYSA-N
MW384.34 g/mol
LogP6.96
Rot. Bonds4

About 2-bromo-3-methyl-N-[2-(4-methylphenyl)sulfanylphenyl]aniline

2-bromo-3-methyl-N-[2-(4-methylphenyl)sulfanylphenyl]aniline (PubChem CID 164683323) has the molecular formula C20H18BrNS and a molecular weight of 384.34 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-[2-(4-methylphenyl)sulfanylphenyl]aniline.

Molecular Properties

Compound Name2-bromo-3-methyl-N-[2-(4-methylphenyl)sulfanylphenyl]aniline
PubChem CID164683323
Molecular FormulaC20H18BrNS
Molecular Weight384.34 g/mol
Exact Mass383.03
IUPAC Name2-bromo-3-methyl-N-[2-(4-methylphenyl)sulfanylphenyl]aniline
SMILESCc1ccc(Sc2ccccc2Nc2cccc(C)c2Br)cc1
InChIInChI=1S/C20H18BrNS/c1-14-10-12-16(13-11-14)23-19-9-4-3-7-17(19)22-18-8-5-6-15(2)20(18)21/h3-13,22H,1-2H3
InChIKeyDIGMCOGJASHNNW-UHFFFAOYSA-N
XLogP6.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.34
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-[2-(4-methylphenyl)sulfanylphenyl]aniline?
The IUPAC name of 2-bromo-3-methyl-N-[2-(4-methylphenyl)sulfanylphenyl]aniline (CID 164683323) is 2-bromo-3-methyl-N-[2-(4-methylphenyl)sulfanylphenyl]aniline.
What is the SMILES notation for 2-bromo-3-methyl-N-[2-(4-methylphenyl)sulfanylphenyl]aniline?
The canonical SMILES for 2-bromo-3-methyl-N-[2-(4-methylphenyl)sulfanylphenyl]aniline is Cc1ccc(Sc2ccccc2Nc2cccc(C)c2Br)cc1.
What is the InChIKey of 2-bromo-3-methyl-N-[2-(4-methylphenyl)sulfanylphenyl]aniline?
The InChIKey is DIGMCOGJASHNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNS/c1-14-10-12-16(13-11-14)23-19-9-4-3-7-17(19)22-18-8-5-6-15(2)20(18)21/h3-13,22H,1-2H3.
What are the key properties of 2-bromo-3-methyl-N-[2-(4-methylphenyl)sulfanylphenyl]aniline?
2-bromo-3-methyl-N-[2-(4-methylphenyl)sulfanylphenyl]aniline has a molecular weight of 384.34 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-[2-(4-methylphenyl)sulfanylphenyl]aniline is sourced from PubChem (CID 164683323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).