N,1-dimethyl-6-methylsulfanyl-3,5-dinitro-4H-pyridin-2-amine

C8H12N4O4S — CID 4564422

IUPACN,1-dimethyl-6-methylsulfanyl-3,5-dinitro-4H-pyridin-2-amine
SMILESCNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(SC)N1C
InChIInChI=1S/C8H12N4O4S/c1-9-7-5(11(13)14)4-6(12(15)16)8(17-3)10(7)2/h9H,4H2,1-3H3
InChIKeyIGTZDSRJVAYDML-UHFFFAOYSA-N
MW260.27 g/mol
LogP0.80
Rot. Bonds4

About N,1-dimethyl-6-methylsulfanyl-3,5-dinitro-4H-pyridin-2-amine

N,1-dimethyl-6-methylsulfanyl-3,5-dinitro-4H-pyridin-2-amine (PubChem CID 4564422) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is N,1-dimethyl-6-methylsulfanyl-3,5-dinitro-4H-pyridin-2-amine.

Molecular Properties

Compound NameN,1-dimethyl-6-methylsulfanyl-3,5-dinitro-4H-pyridin-2-amine
PubChem CID4564422
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC NameN,1-dimethyl-6-methylsulfanyl-3,5-dinitro-4H-pyridin-2-amine
SMILESCNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(SC)N1C
InChIInChI=1S/C8H12N4O4S/c1-9-7-5(11(13)14)4-6(12(15)16)8(17-3)10(7)2/h9H,4H2,1-3H3
InChIKeyIGTZDSRJVAYDML-UHFFFAOYSA-N
XLogP0.80
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,1-dimethyl-6-methylsulfanyl-3,5-dinitro-4H-pyridin-2-amine?
The IUPAC name of N,1-dimethyl-6-methylsulfanyl-3,5-dinitro-4H-pyridin-2-amine (CID 4564422) is N,1-dimethyl-6-methylsulfanyl-3,5-dinitro-4H-pyridin-2-amine.
What is the SMILES notation for N,1-dimethyl-6-methylsulfanyl-3,5-dinitro-4H-pyridin-2-amine?
The canonical SMILES for N,1-dimethyl-6-methylsulfanyl-3,5-dinitro-4H-pyridin-2-amine is CNC1=C([N+](=O)[O-])CC([N+](=O)[O-])=C(SC)N1C.
What is the InChIKey of N,1-dimethyl-6-methylsulfanyl-3,5-dinitro-4H-pyridin-2-amine?
The InChIKey is IGTZDSRJVAYDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S/c1-9-7-5(11(13)14)4-6(12(15)16)8(17-3)10(7)2/h9H,4H2,1-3H3.
What are the key properties of N,1-dimethyl-6-methylsulfanyl-3,5-dinitro-4H-pyridin-2-amine?
N,1-dimethyl-6-methylsulfanyl-3,5-dinitro-4H-pyridin-2-amine has a molecular weight of 260.27 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-6-methylsulfanyl-3,5-dinitro-4H-pyridin-2-amine is sourced from PubChem (CID 4564422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).