N'-hydroxy-3-methyl-2-(7H-purin-6-ylsulfanyl)benzenecarboximidamide

C13H12N6OS — CID 107110927

IUPACN'-hydroxy-3-methyl-2-(7H-purin-6-ylsulfanyl)benzenecarboximidamide
SMILESCc1cccc(/C(N)=N/O)c1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C13H12N6OS/c1-7-3-2-4-8(11(14)19-20)10(7)21-13-9-12(16-5-15-9)17-6-18-13/h2-6,20H,1H3,(H2,14,19)(H,15,16,17,18)
InChIKeyBCIOMUSIESUHGC-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.91
Rot. Bonds3

About N'-hydroxy-3-methyl-2-(7H-purin-6-ylsulfanyl)benzenecarboximidamide

N'-hydroxy-3-methyl-2-(7H-purin-6-ylsulfanyl)benzenecarboximidamide (PubChem CID 107110927) has the molecular formula C13H12N6OS and a molecular weight of 300.35 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-2-(7H-purin-6-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-2-(7H-purin-6-ylsulfanyl)benzenecarboximidamide
PubChem CID107110927
Molecular FormulaC13H12N6OS
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC NameN'-hydroxy-3-methyl-2-(7H-purin-6-ylsulfanyl)benzenecarboximidamide
SMILESCc1cccc(/C(N)=N/O)c1Sc1ncnc2nc[nH]c12
InChIInChI=1S/C13H12N6OS/c1-7-3-2-4-8(11(14)19-20)10(7)21-13-9-12(16-5-15-9)17-6-18-13/h2-6,20H,1H3,(H2,14,19)(H,15,16,17,18)
InChIKeyBCIOMUSIESUHGC-UHFFFAOYSA-N
XLogP1.91
TPSA113.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.91
H-Bond Donors ≤ 53
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-2-(7H-purin-6-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-methyl-2-(7H-purin-6-ylsulfanyl)benzenecarboximidamide (CID 107110927) is N'-hydroxy-3-methyl-2-(7H-purin-6-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-2-(7H-purin-6-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-methyl-2-(7H-purin-6-ylsulfanyl)benzenecarboximidamide is Cc1cccc(/C(N)=N/O)c1Sc1ncnc2nc[nH]c12.
What is the InChIKey of N'-hydroxy-3-methyl-2-(7H-purin-6-ylsulfanyl)benzenecarboximidamide?
The InChIKey is BCIOMUSIESUHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6OS/c1-7-3-2-4-8(11(14)19-20)10(7)21-13-9-12(16-5-15-9)17-6-18-13/h2-6,20H,1H3,(H2,14,19)(H,15,16,17,18).
What are the key properties of N'-hydroxy-3-methyl-2-(7H-purin-6-ylsulfanyl)benzenecarboximidamide?
N'-hydroxy-3-methyl-2-(7H-purin-6-ylsulfanyl)benzenecarboximidamide has a molecular weight of 300.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-2-(7H-purin-6-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 107110927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).