1-(3-methylphenyl)-4-[3-(4-nitrophenyl)sulfanylpropyl]piperazine

C20H25N3O2S — CID 10384609

IUPAC1-(3-methylphenyl)-4-[3-(4-nitrophenyl)sulfanylpropyl]piperazine
SMILESCc1cccc(N2CCN(CCCSc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C20H25N3O2S/c1-17-4-2-5-19(16-17)22-13-11-21(12-14-22)10-3-15-26-20-8-6-18(7-9-20)23(24)25/h2,4-9,16H,3,10-15H2,1H3
InChIKeyPYSGOXHCCMBOHI-UHFFFAOYSA-N
MW371.51 g/mol
LogP4.21
Rot. Bonds7

About 1-(3-methylphenyl)-4-[3-(4-nitrophenyl)sulfanylpropyl]piperazine

1-(3-methylphenyl)-4-[3-(4-nitrophenyl)sulfanylpropyl]piperazine (PubChem CID 10384609) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4-[3-(4-nitrophenyl)sulfanylpropyl]piperazine.

Molecular Properties

Compound Name1-(3-methylphenyl)-4-[3-(4-nitrophenyl)sulfanylpropyl]piperazine
PubChem CID10384609
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-(3-methylphenyl)-4-[3-(4-nitrophenyl)sulfanylpropyl]piperazine
SMILESCc1cccc(N2CCN(CCCSc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIInChI=1S/C20H25N3O2S/c1-17-4-2-5-19(16-17)22-13-11-21(12-14-22)10-3-15-26-20-8-6-18(7-9-20)23(24)25/h2,4-9,16H,3,10-15H2,1H3
InChIKeyPYSGOXHCCMBOHI-UHFFFAOYSA-N
XLogP4.21
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-(Phenylthio)propyl)-4-m-tolylpiperazine
CID 10245844
[4-(2-Fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione
CID 934301
1-[2-(4-Methylphenyl)sulfonylethyl]-4-phenylpiperazine
CID 674306
1-((3-Nitrophenyl)methyl)-4-phenylpiperazine
CID 765516
[4-(4-Fluorophenyl)piperazin-1-yl]-(3-nitrophenyl)methanethione
CID 938317
1-{4-[(4-Methylphenyl)sulfanyl]-3-nitrobenzyl}piperidine
CID 1491025
1-(3-Methylphenyl)-4-[(4-nitrophenyl)carbonothioyl]piperazine
CID 799309
1-[(3-Nitrophenyl)carbonothioyl]-4-phenylpiperazine
CID 800029
(3-Nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanethione
CID 5133453
(4-Nitrophenyl) 4-benzhydrylpiperazine-1-carbodithioate
CID 60166228
1-(4-Benzylsulfonyl-2-nitrophenyl)-4-[(3-nitrophenyl)methyl]piperazine
CID 167440179
1-[4-[(4-Fluorophenyl)methylsulfonyl]-2-nitrophenyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 167440184

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-4-[3-(4-nitrophenyl)sulfanylpropyl]piperazine?
The IUPAC name of 1-(3-methylphenyl)-4-[3-(4-nitrophenyl)sulfanylpropyl]piperazine (CID 10384609) is 1-(3-methylphenyl)-4-[3-(4-nitrophenyl)sulfanylpropyl]piperazine.
What is the SMILES notation for 1-(3-methylphenyl)-4-[3-(4-nitrophenyl)sulfanylpropyl]piperazine?
The canonical SMILES for 1-(3-methylphenyl)-4-[3-(4-nitrophenyl)sulfanylpropyl]piperazine is Cc1cccc(N2CCN(CCCSc3ccc([N+](=O)[O-])cc3)CC2)c1.
What is the InChIKey of 1-(3-methylphenyl)-4-[3-(4-nitrophenyl)sulfanylpropyl]piperazine?
The InChIKey is PYSGOXHCCMBOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-17-4-2-5-19(16-17)22-13-11-21(12-14-22)10-3-15-26-20-8-6-18(7-9-20)23(24)25/h2,4-9,16H,3,10-15H2,1H3.
What are the key properties of 1-(3-methylphenyl)-4-[3-(4-nitrophenyl)sulfanylpropyl]piperazine?
1-(3-methylphenyl)-4-[3-(4-nitrophenyl)sulfanylpropyl]piperazine has a molecular weight of 371.51 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-4-[3-(4-nitrophenyl)sulfanylpropyl]piperazine is sourced from PubChem (CID 10384609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).