1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine

C18H20BrN3OS — CID 171380886

IUPAC1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine
SMILESCc1ccc(Sc2ccccc2N2CCN(N=O)CC2)c(C)c1Br
InChIInChI=1S/C18H20BrN3OS/c1-13-7-8-16(14(2)18(13)19)24-17-6-4-3-5-15(17)21-9-11-22(20-23)12-10-21/h3-8H,9-12H2,1-2H3
InChIKeyROMKQOWIJCWIAH-UHFFFAOYSA-N
MW406.35 g/mol
LogP5.02
Rot. Bonds4

About 1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine

1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine (PubChem CID 171380886) has the molecular formula C18H20BrN3OS and a molecular weight of 406.35 g/mol. Its IUPAC name is 1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine.

Molecular Properties

Compound Name1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine
PubChem CID171380886
Molecular FormulaC18H20BrN3OS
Molecular Weight406.35 g/mol
Exact Mass405.05
IUPAC Name1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine
SMILESCc1ccc(Sc2ccccc2N2CCN(N=O)CC2)c(C)c1Br
InChIInChI=1S/C18H20BrN3OS/c1-13-7-8-16(14(2)18(13)19)24-17-6-4-3-5-15(17)21-9-11-22(20-23)12-10-21/h3-8H,9-12H2,1-2H3
InChIKeyROMKQOWIJCWIAH-UHFFFAOYSA-N
XLogP5.02
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.35
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2,3-dimethylphenyl)sulfanylphenyl]piperazine;hydrochloride
CID 53237898
[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl hydrogen carbonate
CID 130453931
tert-butyl 4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53238819
3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid
CID 118753351
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-(2,4-dimethylphenyl)sulfanylphenyl]-4-tritylpiperazine
CID 118105441
bis[[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]methyl] 2,2-dimethylpropanedioate
CID 130454033
tert-butyl 4-[2-(2-chloro-4-methylphenyl)sulfanylphenyl]piperazine-1-carboxylate
CID 53239043
acetylene;1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine;ethane
CID 145260602
methyl (2R)-2-acetyloxy-2-[4-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-yl]acetate
CID 130453935
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine?
The IUPAC name of 1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine (CID 171380886) is 1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine.
What is the SMILES notation for 1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine?
The canonical SMILES for 1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine is Cc1ccc(Sc2ccccc2N2CCN(N=O)CC2)c(C)c1Br.
What is the InChIKey of 1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine?
The InChIKey is ROMKQOWIJCWIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3OS/c1-13-7-8-16(14(2)18(13)19)24-17-6-4-3-5-15(17)21-9-11-22(20-23)12-10-21/h3-8H,9-12H2,1-2H3.
What are the key properties of 1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine?
1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine has a molecular weight of 406.35 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-2,4-dimethylphenyl)sulfanylphenyl]-4-nitrosopiperazine is sourced from PubChem (CID 171380886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).