N-(4-methylphenyl)-1-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]methanimine

C16H12N2O2S2 — CID 796311

IUPACN-(4-methylphenyl)-1-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]methanimine
SMILESCc1ccc(/N=C/c2ccc(-c3ccc([N+](=O)[O-])s3)s2)cc1
InChIInChI=1S/C16H12N2O2S2/c1-11-2-4-12(5-3-11)17-10-13-6-7-14(21-13)15-8-9-16(22-15)18(19)20/h2-10H,1H3/b17-10+
InChIKeyKMALSAQNYICGLW-LICLKQGHSA-N
MW328.42 g/mol
LogP5.44
Rot. Bonds4

About N-(4-methylphenyl)-1-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]methanimine

N-(4-methylphenyl)-1-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]methanimine (PubChem CID 796311) has the molecular formula C16H12N2O2S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is N-(4-methylphenyl)-1-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]methanimine.

Molecular Properties

Compound NameN-(4-methylphenyl)-1-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]methanimine
PubChem CID796311
Molecular FormulaC16H12N2O2S2
Molecular Weight328.42 g/mol
Exact Mass328.03
IUPAC NameN-(4-methylphenyl)-1-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]methanimine
SMILESCc1ccc(/N=C/c2ccc(-c3ccc([N+](=O)[O-])s3)s2)cc1
InChIInChI=1S/C16H12N2O2S2/c1-11-2-4-12(5-3-11)17-10-13-6-7-14(21-13)15-8-9-16(22-15)18(19)20/h2-10H,1H3/b17-10+
InChIKeyKMALSAQNYICGLW-LICLKQGHSA-N
XLogP5.44
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.42
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methylphenyl)-1-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]methanimine?
The IUPAC name of N-(4-methylphenyl)-1-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]methanimine (CID 796311) is N-(4-methylphenyl)-1-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]methanimine.
What is the SMILES notation for N-(4-methylphenyl)-1-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]methanimine?
The canonical SMILES for N-(4-methylphenyl)-1-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]methanimine is Cc1ccc(/N=C/c2ccc(-c3ccc([N+](=O)[O-])s3)s2)cc1.
What is the InChIKey of N-(4-methylphenyl)-1-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]methanimine?
The InChIKey is KMALSAQNYICGLW-LICLKQGHSA-N. The full InChI is InChI=1S/C16H12N2O2S2/c1-11-2-4-12(5-3-11)17-10-13-6-7-14(21-13)15-8-9-16(22-15)18(19)20/h2-10H,1H3/b17-10+.
What are the key properties of N-(4-methylphenyl)-1-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]methanimine?
N-(4-methylphenyl)-1-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]methanimine has a molecular weight of 328.42 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-1-[5-(5-nitrothiophen-2-yl)thiophen-2-yl]methanimine is sourced from PubChem (CID 796311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).