2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine

C32H37N3S2 — CID 159928623

IUPAC2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
SMILESCc1ccc(Sc2ccccc2N)c(C)c1.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
InChIInChI=1S/C18H22N2S.C14H15NS/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;1-10-7-8-13(11(2)9-10)16-14-6-4-3-5-12(14)15/h3-8,13,19H,9-12H2,1-2H3;3-9H,15H2,1-2H3
InChIKeyNZIQMNFNMWMKCT-UHFFFAOYSA-N
MW527.80 g/mol
LogP7.90
Rot. Bonds5

About 2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine

2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine (PubChem CID 159928623) has the molecular formula C32H37N3S2 and a molecular weight of 527.80 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
PubChem CID159928623
Molecular FormulaC32H37N3S2
Molecular Weight527.80 g/mol
Exact Mass527.24
IUPAC Name2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
SMILESCc1ccc(Sc2ccccc2N)c(C)c1.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
InChIInChI=1S/C18H22N2S.C14H15NS/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;1-10-7-8-13(11(2)9-10)16-14-6-4-3-5-12(14)15/h3-8,13,19H,9-12H2,1-2H3;3-9H,15H2,1-2H3
InChIKeyNZIQMNFNMWMKCT-UHFFFAOYSA-N
XLogP7.90
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.80
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane
CID 145260602
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;oxalic acid
CID 118277120
bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);oxalic acid
CID 172741870
1-[2-[4-(dideuteriomethyl)-2-methylphenyl]sulfanylphenyl]piperazine
CID 86342092
1,2-dibromobenzene;2,4-dimethylbenzenethiol;bis(1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine);piperazine;hydrobromide
CID 167628758
1-[2-(2-methoxy-4-methylphenyl)sulfanylphenyl]piperazine
CID 53238123
3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid
CID 118753351
1-(2-bromophenyl)sulfanyl-2,4-dimethylbenzene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-4-methylpiperazine;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperidine;1-methylpiperazine
CID 161099732
4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-2-ol
CID 126620896
1-[2-[2-(bromomethyl)-4-methylphenyl]sulfanylphenyl]piperazine;1-[2-[4-(bromomethyl)-2-methylphenyl]sulfanylphenyl]piperazine;1-bromopyrrolidine-2,5-dione;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
CID 157226853
1-[2-(2,3-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride
CID 53237898
1-[2-[2-methyl-4-(trifluoromethyl)phenyl]sulfanylphenyl]piperazine;sulfuric acid
CID 138628169

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
The IUPAC name of 2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine (CID 159928623) is 2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine.
What is the SMILES notation for 2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
The canonical SMILES for 2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine is Cc1ccc(Sc2ccccc2N)c(C)c1.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
The InChIKey is NZIQMNFNMWMKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2S.C14H15NS/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20;1-10-7-8-13(11(2)9-10)16-14-6-4-3-5-12(14)15/h3-8,13,19H,9-12H2,1-2H3;3-9H,15H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine?
2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine has a molecular weight of 527.80 g/mol, XLogP of 7.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)sulfanylaniline;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine is sourced from PubChem (CID 159928623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).