N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide

C12H11N5O3S — CID 76935254

IUPACN'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide
SMILESCc1cnc(Sc2ccc([N+](=O)[O-])cc2C(N)=NO)nc1
InChIInChI=1S/C12H11N5O3S/c1-7-5-14-12(15-6-7)21-10-3-2-8(17(19)20)4-9(10)11(13)16-18/h2-6,18H,1H3,(H2,13,16)
InChIKeyYBEVLWBTNZTCIA-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.94
Rot. Bonds4

About N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide

N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide (PubChem CID 76935254) has the molecular formula C12H11N5O3S and a molecular weight of 305.32 g/mol. Its IUPAC name is N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide
PubChem CID76935254
Molecular FormulaC12H11N5O3S
Molecular Weight305.32 g/mol
Exact Mass305.06
IUPAC NameN'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide
SMILESCc1cnc(Sc2ccc([N+](=O)[O-])cc2C(N)=NO)nc1
InChIInChI=1S/C12H11N5O3S/c1-7-5-14-12(15-6-7)21-10-3-2-8(17(19)20)4-9(10)11(13)16-18/h2-6,18H,1H3,(H2,13,16)
InChIKeyYBEVLWBTNZTCIA-UHFFFAOYSA-N
XLogP1.94
TPSA127.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide
CID 76937844
2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzonitrile
CID 115501623
N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide
CID 76935104
N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide
CID 76935073
N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide
CID 55037385
2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76982850
2-chloro-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 25418108
N'-hydroxy-2-methoxy-5-nitrobenzenecarboximidamide
CID 76934973
N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 81273221
N'-hydroxy-2-(2-hydroxy-4-methylphenoxy)-5-nitrobenzenecarboximidamide
CID 58710220
2-(2,2-dimethylpyrrolidin-1-yl)-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76987365
2-butan-2-ylsulfanyl-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 76935115

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide (CID 76935254) is N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide is Cc1cnc(Sc2ccc([N+](=O)[O-])cc2C(N)=NO)nc1.
What is the InChIKey of N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide?
The InChIKey is YBEVLWBTNZTCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O3S/c1-7-5-14-12(15-6-7)21-10-3-2-8(17(19)20)4-9(10)11(13)16-18/h2-6,18H,1H3,(H2,13,16).
What are the key properties of N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide?
N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide has a molecular weight of 305.32 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide is sourced from PubChem (CID 76935254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).