1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine

C12H17N3O2S — CID 176669342

IUPAC1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine
SMILESCSc1ccc(N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O2S/c1-13-5-7-14(8-6-13)10-3-4-12(18-2)11(9-10)15(16)17/h3-4,9H,5-8H2,1-2H3
InChIKeyLGPHPFSRSVGXJI-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.07
Rot. Bonds3

About 1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine

1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine (PubChem CID 176669342) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine
PubChem CID176669342
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine
SMILESCSc1ccc(N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O2S/c1-13-5-7-14(8-6-13)10-3-4-12(18-2)11(9-10)15(16)17/h3-4,9H,5-8H2,1-2H3
InChIKeyLGPHPFSRSVGXJI-UHFFFAOYSA-N
XLogP2.07
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline
CID 176669325
4-(4-methylpiperazin-1-yl)-2-nitrobenzoyl chloride;hydrochloride
CID 86643841
[5-(4-methylpiperazin-1-yl)-2-nitrophenyl]methanol
CID 114057772
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568237
5-(4-methyl-1,4-diazepan-1-yl)-2-nitrobenzonitrile
CID 115500909
1-(5-bromo-2-fluoro-4-nitrophenyl)-4-methylpiperazine
CID 4166671
[4-(3-methoxyphenyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 7568356
N-[3-(4-methylpiperazin-1-yl)phenyl]sulfanyl-2-nitroaniline
CID 175909286
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
ethane;1-(3-nitro-4-phenylsulfanylphenyl)piperazine
CID 91457988

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine?
The IUPAC name of 1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine (CID 176669342) is 1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine.
What is the SMILES notation for 1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine?
The canonical SMILES for 1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine is CSc1ccc(N2CCN(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine?
The InChIKey is LGPHPFSRSVGXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-13-5-7-14(8-6-13)10-3-4-12(18-2)11(9-10)15(16)17/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine?
1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine has a molecular weight of 267.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylsulfanyl-3-nitrophenyl)piperazine is sourced from PubChem (CID 176669342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).