6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine

C10H16N4O2S — CID 113494870

IUPAC6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine
SMILESCCC(CSC)Nc1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C10H16N4O2S/c1-3-7(6-17-2)12-9-5-4-8(14(15)16)10(11)13-9/h4-5,7H,3,6H2,1-2H3,(H3,11,12,13)
InChIKeyLLUYHQXQWZMOJN-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.13
Rot. Bonds6

About 6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine

6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine (PubChem CID 113494870) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine
PubChem CID113494870
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine
SMILESCCC(CSC)Nc1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C10H16N4O2S/c1-3-7(6-17-2)12-9-5-4-8(14(15)16)10(11)13-9/h4-5,7H,3,6H2,1-2H3,(H3,11,12,13)
InChIKeyLLUYHQXQWZMOJN-UHFFFAOYSA-N
XLogP2.13
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
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

2-[(6-amino-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79827629
6-N-heptan-2-yl-3-nitropyridine-2,6-diamine
CID 79825693
2-[(6-amino-5-nitro-2-pyridinyl)amino]-3-methylbutanamide
CID 114176414
6-N-(3-methylpentan-3-yl)-3-nitropyridine-2,6-diamine
CID 106329524
6-N-[2-(dimethylamino)propyl]-3-nitropyridine-2,6-diamine
CID 79825900
2-[(6-methyl-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 69321388
1-[(6-amino-5-nitro-2-pyridinyl)amino]pentan-3-ol
CID 113497685
6-N-butyl-3-nitropyridine-2,6-diamine
CID 79827989
methyl 2-[(6-amino-5-nitro-2-pyridinyl)amino]-4-methylpentanoate
CID 79826081
N-(1-methylsulfanylbutan-2-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115899394
6-N-(1-cyclopentylethyl)-3-nitropyridine-2,6-diamine
CID 79815469
6-N-(2-ethylhexyl)-3-nitropyridine-2,6-diamine
CID 107816541

Frequently Asked Questions

What is the IUPAC name of 6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine (CID 113494870) is 6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine is CCC(CSC)Nc1ccc([N+](=O)[O-])c(N)n1.
What is the InChIKey of 6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine?
The InChIKey is LLUYHQXQWZMOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-3-7(6-17-2)12-9-5-4-8(14(15)16)10(11)13-9/h4-5,7H,3,6H2,1-2H3,(H3,11,12,13).
What are the key properties of 6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine?
6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine has a molecular weight of 256.33 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1-methylsulfanylbutan-2-yl)-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 113494870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).