N-(4-methylpiperazin-1-yl)-1-(5-nitrothiophen-2-yl)methanimine

C10H14N4O2S — CID 869868

IUPACN-(4-methylpiperazin-1-yl)-1-(5-nitrothiophen-2-yl)methanimine
SMILESCN1CCN(N=Cc2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C10H14N4O2S/c1-12-4-6-13(7-5-12)11-8-9-2-3-10(17-9)14(15)16/h2-3,8H,4-7H2,1H3
InChIKeyLUDQIZDDZYJKOM-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.24
Rot. Bonds3

About N-(4-methylpiperazin-1-yl)-1-(5-nitrothiophen-2-yl)methanimine

N-(4-methylpiperazin-1-yl)-1-(5-nitrothiophen-2-yl)methanimine (PubChem CID 869868) has the molecular formula C10H14N4O2S and a molecular weight of 254.31 g/mol. Its IUPAC name is N-(4-methylpiperazin-1-yl)-1-(5-nitrothiophen-2-yl)methanimine.

Molecular Properties

Compound NameN-(4-methylpiperazin-1-yl)-1-(5-nitrothiophen-2-yl)methanimine
PubChem CID869868
Molecular FormulaC10H14N4O2S
Molecular Weight254.31 g/mol
Exact Mass254.08
IUPAC NameN-(4-methylpiperazin-1-yl)-1-(5-nitrothiophen-2-yl)methanimine
SMILESCN1CCN(N=Cc2ccc([N+](=O)[O-])s2)CC1
InChIInChI=1S/C10H14N4O2S/c1-12-4-6-13(7-5-12)11-8-9-2-3-10(17-9)14(15)16/h2-3,8H,4-7H2,1H3
InChIKeyLUDQIZDDZYJKOM-UHFFFAOYSA-N
XLogP1.24
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazin-1-yl)-1-(5-nitrothiophen-2-yl)methanimine?
The IUPAC name of N-(4-methylpiperazin-1-yl)-1-(5-nitrothiophen-2-yl)methanimine (CID 869868) is N-(4-methylpiperazin-1-yl)-1-(5-nitrothiophen-2-yl)methanimine.
What is the SMILES notation for N-(4-methylpiperazin-1-yl)-1-(5-nitrothiophen-2-yl)methanimine?
The canonical SMILES for N-(4-methylpiperazin-1-yl)-1-(5-nitrothiophen-2-yl)methanimine is CN1CCN(N=Cc2ccc([N+](=O)[O-])s2)CC1.
What is the InChIKey of N-(4-methylpiperazin-1-yl)-1-(5-nitrothiophen-2-yl)methanimine?
The InChIKey is LUDQIZDDZYJKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2S/c1-12-4-6-13(7-5-12)11-8-9-2-3-10(17-9)14(15)16/h2-3,8H,4-7H2,1H3.
What are the key properties of N-(4-methylpiperazin-1-yl)-1-(5-nitrothiophen-2-yl)methanimine?
N-(4-methylpiperazin-1-yl)-1-(5-nitrothiophen-2-yl)methanimine has a molecular weight of 254.31 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperazin-1-yl)-1-(5-nitrothiophen-2-yl)methanimine is sourced from PubChem (CID 869868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).