N-methyl-3-nitro-6-phenylsulfanylpyridin-2-amine

C12H11N3O2S — CID 10730126

IUPACN-methyl-3-nitro-6-phenylsulfanylpyridin-2-amine
SMILESCNc1nc(Sc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O2S/c1-13-12-10(15(16)17)7-8-11(14-12)18-9-5-3-2-4-6-9/h2-8H,1H3,(H,13,14)
InChIKeyUVDIOIUUGPVJLZ-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.18
Rot. Bonds4

About N-methyl-3-nitro-6-phenylsulfanylpyridin-2-amine

N-methyl-3-nitro-6-phenylsulfanylpyridin-2-amine (PubChem CID 10730126) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is N-methyl-3-nitro-6-phenylsulfanylpyridin-2-amine.

Molecular Properties

Compound NameN-methyl-3-nitro-6-phenylsulfanylpyridin-2-amine
PubChem CID10730126
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC NameN-methyl-3-nitro-6-phenylsulfanylpyridin-2-amine
SMILESCNc1nc(Sc2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O2S/c1-13-12-10(15(16)17)7-8-11(14-12)18-9-5-3-2-4-6-9/h2-8H,1H3,(H,13,14)
InChIKeyUVDIOIUUGPVJLZ-UHFFFAOYSA-N
XLogP3.18
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.18
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 N-methyl-3-nitro-6-phenylsulfanylpyridin-2-amine?
The IUPAC name of N-methyl-3-nitro-6-phenylsulfanylpyridin-2-amine (CID 10730126) is N-methyl-3-nitro-6-phenylsulfanylpyridin-2-amine.
What is the SMILES notation for N-methyl-3-nitro-6-phenylsulfanylpyridin-2-amine?
The canonical SMILES for N-methyl-3-nitro-6-phenylsulfanylpyridin-2-amine is CNc1nc(Sc2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-3-nitro-6-phenylsulfanylpyridin-2-amine?
The InChIKey is UVDIOIUUGPVJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-13-12-10(15(16)17)7-8-11(14-12)18-9-5-3-2-4-6-9/h2-8H,1H3,(H,13,14).
What are the key properties of N-methyl-3-nitro-6-phenylsulfanylpyridin-2-amine?
N-methyl-3-nitro-6-phenylsulfanylpyridin-2-amine has a molecular weight of 261.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-6-phenylsulfanylpyridin-2-amine is sourced from PubChem (CID 10730126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).