6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine

C13H19N3O3S — CID 103739215

IUPAC6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine
SMILESCOc1ccc([N+](=O)[O-])c(NC2CCCC(SC)C2)n1
InChIInChI=1S/C13H19N3O3S/c1-19-12-7-6-11(16(17)18)13(15-12)14-9-4-3-5-10(8-9)20-2/h6-7,9-10H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyCNTHNBKOVICBIB-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.08
Rot. Bonds5

About 6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine

6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine (PubChem CID 103739215) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine
PubChem CID103739215
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine
SMILESCOc1ccc([N+](=O)[O-])c(NC2CCCC(SC)C2)n1
InChIInChI=1S/C13H19N3O3S/c1-19-12-7-6-11(16(17)18)13(15-12)14-9-4-3-5-10(8-9)20-2/h6-7,9-10H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyCNTHNBKOVICBIB-UHFFFAOYSA-N
XLogP3.08
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
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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Related Compounds

N-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine
CID 115321551
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide
CID 115321461
N-(3-methylsulfanylcyclohexyl)-2-nitroaniline
CID 113237756
N-(2-ethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine
CID 115321476
N-(2,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine
CID 115321546
6-methoxy-N-(2-methylpiperidin-3-yl)-3-nitropyridin-2-amine
CID 114695495
tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 67130835
methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate
CID 114403615
N-(3-methylsulfanylcyclohexyl)-3-methylsulfonyl-4-nitroaniline
CID 133402014
N-(3-methoxycyclopentyl)-6-methyl-3-nitropyridin-2-amine
CID 103082010
N-(2-cyclopropyloxolan-3-yl)-6-methoxy-3-nitropyridin-2-amine
CID 103863968
3-methyl-N-(3-methylsulfanylcyclohexyl)-5-nitroimidazol-4-amine
CID 113237753

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine?
The IUPAC name of 6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine (CID 103739215) is 6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine.
What is the SMILES notation for 6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine?
The canonical SMILES for 6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine is COc1ccc([N+](=O)[O-])c(NC2CCCC(SC)C2)n1.
What is the InChIKey of 6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine?
The InChIKey is CNTHNBKOVICBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-19-12-7-6-11(16(17)18)13(15-12)14-9-4-3-5-10(8-9)20-2/h6-7,9-10H,3-5,8H2,1-2H3,(H,14,15).
What are the key properties of 6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine?
6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine has a molecular weight of 297.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine is sourced from PubChem (CID 103739215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).