N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide

C11H15N3O3S — CID 76935104

IUPACN'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide
SMILESCC(C)CSc1ccc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C11H15N3O3S/c1-7(2)6-18-10-4-3-8(14(16)17)5-9(10)11(12)13-15/h3-5,7,15H,6H2,1-2H3,(H2,12,13)
InChIKeyCZBOUXBNMBMFNK-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.44
Rot. Bonds5

About N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide

N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide (PubChem CID 76935104) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide
PubChem CID76935104
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC NameN'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide
SMILESCC(C)CSc1ccc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C11H15N3O3S/c1-7(2)6-18-10-4-3-8(14(16)17)5-9(10)11(12)13-15/h3-5,7,15H,6H2,1-2H3,(H2,12,13)
InChIKeyCZBOUXBNMBMFNK-UHFFFAOYSA-N
XLogP2.44
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-5-nitro-2-propylsulfanylbenzenecarboximidamide
CID 76935073
N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide
CID 55037385
N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide
CID 76935254
2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76982850
2-chloro-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 25418108
N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide
CID 76937844
N'-hydroxy-2-methoxy-5-nitrobenzenecarboximidamide
CID 76934973
N'-hydroxy-2-[2-hydroxyethyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
CID 76935040
2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 76935115
2-[ethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 55037200
1-[2-(3-hydroxy-2-methylpropyl)sulfanyl-5-nitrophenyl]ethanone
CID 66106042
N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide
CID 76935214

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide (CID 76935104) is N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide is CC(C)CSc1ccc([N+](=O)[O-])cc1C(N)=NO.
What is the InChIKey of N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide?
The InChIKey is CZBOUXBNMBMFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-7(2)6-18-10-4-3-8(14(16)17)5-9(10)11(12)13-15/h3-5,7,15H,6H2,1-2H3,(H2,12,13).
What are the key properties of N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide?
N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide has a molecular weight of 269.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide is sourced from PubChem (CID 76935104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).