6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine

C13H13N3O2S — CID 80885163

IUPAC6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine
SMILESCNc1ccc([N+](=O)[O-])c(SCc2ccccc2)n1
InChIInChI=1S/C13H13N3O2S/c1-14-12-8-7-11(16(17)18)13(15-12)19-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,14,15)
InChIKeyUJFJWOHTEULKME-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.32
Rot. Bonds5

About 6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine

6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine (PubChem CID 80885163) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine
PubChem CID80885163
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine
SMILESCNc1ccc([N+](=O)[O-])c(SCc2ccccc2)n1
InChIInChI=1S/C13H13N3O2S/c1-14-12-8-7-11(16(17)18)13(15-12)19-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,14,15)
InChIKeyUJFJWOHTEULKME-UHFFFAOYSA-N
XLogP3.32
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine?
The IUPAC name of 6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine (CID 80885163) is 6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine is CNc1ccc([N+](=O)[O-])c(SCc2ccccc2)n1.
What is the InChIKey of 6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine?
The InChIKey is UJFJWOHTEULKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-14-12-8-7-11(16(17)18)13(15-12)19-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,14,15).
What are the key properties of 6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine?
6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine has a molecular weight of 275.33 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 80885163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).