6-(3,4-difluorophenyl)sulfanyl-N-methyl-5-nitropyridin-2-amine

C12H9F2N3O2S — CID 80886838

IUPAC6-(3,4-difluorophenyl)sulfanyl-N-methyl-5-nitropyridin-2-amine
SMILESCNc1ccc([N+](=O)[O-])c(Sc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H9F2N3O2S/c1-15-11-5-4-10(17(18)19)12(16-11)20-7-2-3-8(13)9(14)6-7/h2-6H,1H3,(H,15,16)
InChIKeyPWDQIYNALVPEEZ-UHFFFAOYSA-N
MW297.29 g/mol
LogP3.46
Rot. Bonds4

About 6-(3,4-difluorophenyl)sulfanyl-N-methyl-5-nitropyridin-2-amine

6-(3,4-difluorophenyl)sulfanyl-N-methyl-5-nitropyridin-2-amine (PubChem CID 80886838) has the molecular formula C12H9F2N3O2S and a molecular weight of 297.29 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)sulfanyl-N-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)sulfanyl-N-methyl-5-nitropyridin-2-amine
PubChem CID80886838
Molecular FormulaC12H9F2N3O2S
Molecular Weight297.29 g/mol
Exact Mass297.04
IUPAC Name6-(3,4-difluorophenyl)sulfanyl-N-methyl-5-nitropyridin-2-amine
SMILESCNc1ccc([N+](=O)[O-])c(Sc2ccc(F)c(F)c2)n1
InChIInChI=1S/C12H9F2N3O2S/c1-15-11-5-4-10(17(18)19)12(16-11)20-7-2-3-8(13)9(14)6-7/h2-6H,1H3,(H,15,16)
InChIKeyPWDQIYNALVPEEZ-UHFFFAOYSA-N
XLogP3.46
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.46
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-(3,4-difluorophenyl)sulfanyl-N-methyl-5-nitropyridin-2-amine?
The IUPAC name of 6-(3,4-difluorophenyl)sulfanyl-N-methyl-5-nitropyridin-2-amine (CID 80886838) is 6-(3,4-difluorophenyl)sulfanyl-N-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 6-(3,4-difluorophenyl)sulfanyl-N-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 6-(3,4-difluorophenyl)sulfanyl-N-methyl-5-nitropyridin-2-amine is CNc1ccc([N+](=O)[O-])c(Sc2ccc(F)c(F)c2)n1.
What is the InChIKey of 6-(3,4-difluorophenyl)sulfanyl-N-methyl-5-nitropyridin-2-amine?
The InChIKey is PWDQIYNALVPEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O2S/c1-15-11-5-4-10(17(18)19)12(16-11)20-7-2-3-8(13)9(14)6-7/h2-6H,1H3,(H,15,16).
What are the key properties of 6-(3,4-difluorophenyl)sulfanyl-N-methyl-5-nitropyridin-2-amine?
6-(3,4-difluorophenyl)sulfanyl-N-methyl-5-nitropyridin-2-amine has a molecular weight of 297.29 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)sulfanyl-N-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 80886838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).