2-(4-methylpiperazin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine

C12H20N4O2S — CID 54860882

IUPAC2-(4-methylpiperazin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESCN1CCN(CCNCc2csc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H20N4O2S/c1-14-4-6-15(7-5-14)3-2-13-9-11-8-12(16(17)18)19-10-11/h8,10,13H,2-7,9H2,1H3
InChIKeyQZCOVOBLGWKCMM-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.99
Rot. Bonds6

About 2-(4-methylpiperazin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine

2-(4-methylpiperazin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (PubChem CID 54860882) has the molecular formula C12H20N4O2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
PubChem CID54860882
Molecular FormulaC12H20N4O2S
Molecular Weight284.38 g/mol
Exact Mass284.13
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
SMILESCN1CCN(CCNCc2csc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C12H20N4O2S/c1-14-4-6-15(7-5-14)3-2-13-9-11-8-12(16(17)18)19-10-11/h8,10,13H,2-7,9H2,1H3
InChIKeyQZCOVOBLGWKCMM-UHFFFAOYSA-N
XLogP0.99
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine (CID 54860882) is 2-(4-methylpiperazin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is CN1CCN(CCNCc2csc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
The InChIKey is QZCOVOBLGWKCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S/c1-14-4-6-15(7-5-14)3-2-13-9-11-8-12(16(17)18)19-10-11/h8,10,13H,2-7,9H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine?
2-(4-methylpiperazin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine has a molecular weight of 284.38 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 54860882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).