2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide

C10H14N4O3S — CID 76935115

IUPAC2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide
SMILESCCC(C)Sc1ncc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C10H14N4O3S/c1-3-6(2)18-10-8(9(11)13-15)4-7(5-12-10)14(16)17/h4-6,15H,3H2,1-2H3,(H2,11,13)
InChIKeyDSLPCJYZNHNHGG-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.97
Rot. Bonds5

About 2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide

2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide (PubChem CID 76935115) has the molecular formula C10H14N4O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide
PubChem CID76935115
Molecular FormulaC10H14N4O3S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC Name2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide
SMILESCCC(C)Sc1ncc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C10H14N4O3S/c1-3-6(2)18-10-8(9(11)13-15)4-7(5-12-10)14(16)17/h4-6,15H,3H2,1-2H3,(H2,11,13)
InChIKeyDSLPCJYZNHNHGG-UHFFFAOYSA-N
XLogP1.97
TPSA114.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide
CID 76935187
N'-hydroxy-5-nitro-2-(1,3-oxazol-2-ylsulfanyl)pyridine-3-carboximidamide
CID 106922583
N'-hydroxy-2-[2-hydroxypropyl(methyl)amino]-5-nitropyridine-3-carboximidamide
CID 55060974
N'-hydroxy-5-nitro-2-(oxetan-3-ylsulfanyl)pyridine-3-carboximidamide
CID 79325838
N'-hydroxy-2-[2-methylpropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
CID 62099214
N'-hydroxy-2-(2-hydroxyethoxy)-5-nitropyridine-3-carboximidamide
CID 55037210
N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide
CID 76935104
2-(3,3-dimethylbutoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 77135490
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitropyridine-3-carboximidamide
CID 76935259
2-[(3-chloro-2-pyridinyl)sulfanyl]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 77037128
N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide
CID 76935073
2-(1-hydroxypropan-2-ylsulfanyl)-5-nitropyridine-3-carbonitrile
CID 115659083

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide?
The IUPAC name of 2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide (CID 76935115) is 2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide.
What is the SMILES notation for 2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide?
The canonical SMILES for 2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide is CCC(C)Sc1ncc([N+](=O)[O-])cc1C(N)=NO.
What is the InChIKey of 2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide?
The InChIKey is DSLPCJYZNHNHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3S/c1-3-6(2)18-10-8(9(11)13-15)4-7(5-12-10)14(16)17/h4-6,15H,3H2,1-2H3,(H2,11,13).
What are the key properties of 2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide?
2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide has a molecular weight of 270.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide is sourced from PubChem (CID 76935115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).