6-N-[(5-ethylthiophen-2-yl)methyl]-4-nitropyridine-2,6-diamine

C12H14N4O2S — CID 106015252

IUPAC6-N-[(5-ethylthiophen-2-yl)methyl]-4-nitropyridine-2,6-diamine
SMILESCCc1ccc(CNc2cc([N+](=O)[O-])cc(N)n2)s1
InChIInChI=1S/C12H14N4O2S/c1-2-9-3-4-10(19-9)7-14-12-6-8(16(17)18)5-11(13)15-12/h3-6H,2,7H2,1H3,(H3,13,14,15)
InChIKeyPSEOQFQKGOTMNG-UHFFFAOYSA-N
MW278.34 g/mol
LogP2.81
Rot. Bonds5

About 6-N-[(5-ethylthiophen-2-yl)methyl]-4-nitropyridine-2,6-diamine

6-N-[(5-ethylthiophen-2-yl)methyl]-4-nitropyridine-2,6-diamine (PubChem CID 106015252) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 6-N-[(5-ethylthiophen-2-yl)methyl]-4-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[(5-ethylthiophen-2-yl)methyl]-4-nitropyridine-2,6-diamine
PubChem CID106015252
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name6-N-[(5-ethylthiophen-2-yl)methyl]-4-nitropyridine-2,6-diamine
SMILESCCc1ccc(CNc2cc([N+](=O)[O-])cc(N)n2)s1
InChIInChI=1S/C12H14N4O2S/c1-2-9-3-4-10(19-9)7-14-12-6-8(16(17)18)5-11(13)15-12/h3-6H,2,7H2,1H3,(H3,13,14,15)
InChIKeyPSEOQFQKGOTMNG-UHFFFAOYSA-N
XLogP2.81
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 52.81
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 6-N-[(5-ethylthiophen-2-yl)methyl]-4-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[(5-ethylthiophen-2-yl)methyl]-4-nitropyridine-2,6-diamine (CID 106015252) is 6-N-[(5-ethylthiophen-2-yl)methyl]-4-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[(5-ethylthiophen-2-yl)methyl]-4-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[(5-ethylthiophen-2-yl)methyl]-4-nitropyridine-2,6-diamine is CCc1ccc(CNc2cc([N+](=O)[O-])cc(N)n2)s1.
What is the InChIKey of 6-N-[(5-ethylthiophen-2-yl)methyl]-4-nitropyridine-2,6-diamine?
The InChIKey is PSEOQFQKGOTMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-2-9-3-4-10(19-9)7-14-12-6-8(16(17)18)5-11(13)15-12/h3-6H,2,7H2,1H3,(H3,13,14,15).
What are the key properties of 6-N-[(5-ethylthiophen-2-yl)methyl]-4-nitropyridine-2,6-diamine?
6-N-[(5-ethylthiophen-2-yl)methyl]-4-nitropyridine-2,6-diamine has a molecular weight of 278.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(5-ethylthiophen-2-yl)methyl]-4-nitropyridine-2,6-diamine is sourced from PubChem (CID 106015252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).