6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile

C11H14N4O2S — CID 103472069

IUPAC6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile
SMILESCCC(CSC)Nc1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O2S/c1-3-9(7-18-2)14-11-10(15(16)17)4-8(5-12)6-13-11/h4,6,9H,3,7H2,1-2H3,(H,13,14)
InChIKeyRMEVYBARWNPOHW-UHFFFAOYSA-N
MW266.33 g/mol
LogP2.41
Rot. Bonds6

About 6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile

6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile (PubChem CID 103472069) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile
PubChem CID103472069
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile
SMILESCCC(CSC)Nc1ncc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O2S/c1-3-9(7-18-2)14-11-10(15(16)17)4-8(5-12)6-13-11/h4,6,9H,3,7H2,1-2H3,(H,13,14)
InChIKeyRMEVYBARWNPOHW-UHFFFAOYSA-N
XLogP2.41
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
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

4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile
CID 115899310
6-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 106158109
6-[1-(1H-imidazol-2-yl)propylamino]-5-nitropyridine-3-carbonitrile
CID 103472083
3-bromo-4-methyl-N-(1-methylsulfanylbutan-2-yl)-5-nitropyridin-2-amine
CID 104576590
6-[(2-ethyl-4-hydroxybutyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471860
6-hydrazinyl-5-nitropyridine-3-carbonitrile
CID 103470111
5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile
CID 60678708
6-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-5-nitropyridine-3-carbonitrile
CID 107866246
3-[(5-chloro-3-nitro-2-pyridinyl)amino]pentan-1-ol
CID 115747035
6-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitropyridine-3-carbonitrile
CID 103472091
6-[1-(3-fluorophenyl)ethylamino]-5-nitropyridine-3-carbonitrile
CID 103471472
3-[(5-cyano-3-nitro-2-pyridinyl)amino]-3-cyclopropylpropanoic acid
CID 103470081

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile?
The IUPAC name of 6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile (CID 103472069) is 6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile is CCC(CSC)Nc1ncc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile?
The InChIKey is RMEVYBARWNPOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-3-9(7-18-2)14-11-10(15(16)17)4-8(5-12)6-13-11/h4,6,9H,3,7H2,1-2H3,(H,13,14).
What are the key properties of 6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile?
6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile has a molecular weight of 266.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylsulfanylbutan-2-ylamino)-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 103472069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).