1-methyl-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine

C16H18N4O2S — CID 3248332

IUPAC1-methyl-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(Sc3ccccn3)c2)CC1
InChIInChI=1S/C16H18N4O2S/c1-18-8-10-19(11-9-18)13-5-6-14(20(21)22)15(12-13)23-16-4-2-3-7-17-16/h2-7,12H,8-11H2,1H3
InChIKeyPCXLBFJAJPIVSE-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.89
Rot. Bonds4

About 1-methyl-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine

1-methyl-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine (PubChem CID 3248332) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-methyl-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine.

Molecular Properties

Compound Name1-methyl-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine
PubChem CID3248332
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name1-methyl-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine
SMILESCN1CCN(c2ccc([N+](=O)[O-])c(Sc3ccccn3)c2)CC1
InChIInChI=1S/C16H18N4O2S/c1-18-8-10-19(11-9-18)13-5-6-14(20(21)22)15(12-13)23-16-4-2-3-7-17-16/h2-7,12H,8-11H2,1H3
InChIKeyPCXLBFJAJPIVSE-UHFFFAOYSA-N
XLogP2.89
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Nitro-2-pyridin-2-ylsulfanylpyridine
CID 2801413
5-Nitro-2-phenylsulfanylpyridine
CID 699570
2-[(4-Fluorophenyl)sulfanyl]-3-nitropyridine
CID 819329
3-Amino-2-({5-nitropyridin-2-yl}thio)pyridine
CID 901969
5-Methyl-3-nitro-2-pyridin-2-ylsulfanylpyridine
CID 902034
1-Nitro-4-piperazinyl-2-(2-pyridylthio)benzene
CID 2920123
2-[4-(4-Nitro-3-pyridin-2-ylsulfanylphenyl)piperazin-1-yl]ethanol
CID 2942164
3-Nitro-2-(pyridin-2-ylthio)pyridine
CID 145740
Bis(5-nitropyridin-2-YL)sulfane
CID 350113
3-Nitro-2-(phenylthio)pyridine
CID 2798187
10-(4'-Nitrophenyl)-2,7-diazaphenothiazine
CID 16742308
5-Methyl-3-nitro-2-pyridin-4-ylsulfanylpyridine
CID 75482750

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine?
The IUPAC name of 1-methyl-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine (CID 3248332) is 1-methyl-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine.
What is the SMILES notation for 1-methyl-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine?
The canonical SMILES for 1-methyl-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine is CN1CCN(c2ccc([N+](=O)[O-])c(Sc3ccccn3)c2)CC1.
What is the InChIKey of 1-methyl-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine?
The InChIKey is PCXLBFJAJPIVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-18-8-10-19(11-9-18)13-5-6-14(20(21)22)15(12-13)23-16-4-2-3-7-17-16/h2-7,12H,8-11H2,1H3.
What are the key properties of 1-methyl-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine?
1-methyl-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine has a molecular weight of 330.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-nitro-3-pyridin-2-ylsulfanylphenyl)piperazine is sourced from PubChem (CID 3248332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).