5-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxy-1-methylimidazol-4-amine oxide

C11H11N5O2S — CID 21141508

IUPAC5-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxy-1-methylimidazol-4-amine oxide
SMILESCn1cnc([NH+]([O-])O)c1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C11H11N5O2S/c1-15-6-12-9(16(17)18)10(15)19-11-13-7-4-2-3-5-8(7)14-11/h2-6,16-17H,1H3,(H,13,14)
InChIKeyAPKFWGUYWYYVMY-UHFFFAOYSA-N
MW277.31 g/mol
LogP0.85
Rot. Bonds3

About 5-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxy-1-methylimidazol-4-amine oxide

5-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxy-1-methylimidazol-4-amine oxide (PubChem CID 21141508) has the molecular formula C11H11N5O2S and a molecular weight of 277.31 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxy-1-methylimidazol-4-amine oxide.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxy-1-methylimidazol-4-amine oxide
PubChem CID21141508
Molecular FormulaC11H11N5O2S
Molecular Weight277.31 g/mol
Exact Mass277.06
IUPAC Name5-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxy-1-methylimidazol-4-amine oxide
SMILESCn1cnc([NH+]([O-])O)c1Sc1nc2ccccc2[nH]1
InChIInChI=1S/C11H11N5O2S/c1-15-6-12-9(16(17)18)10(15)19-11-13-7-4-2-3-5-8(7)14-11/h2-6,16-17H,1H3,(H,13,14)
InChIKeyAPKFWGUYWYYVMY-UHFFFAOYSA-N
XLogP0.85
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-(1H-benzimidazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 63807021
5-(1H-benzimidazol-2-ylsulfanyl)-3-methylbenzene-1,2-diol
CID 139213863
2-[(6-chloro-2-pyridinyl)sulfanyl]-1H-benzimidazole
CID 63586553
6-(1H-benzimidazol-2-ylsulfanyl)pyridine-2-carboxylic acid
CID 62240073
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1H-benzimidazole
CID 779801
2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
CID 47259171
6-(1H-benzimidazol-2-ylsulfanyl)-N,2-dimethylpyrimidin-4-amine
CID 80883058
1H-benzimidazol-2-yl thiohypoiodite
CID 142014861
5-(1H-benzimidazol-2-ylsulfanyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 102066972
6-(1H-benzimidazol-2-ylsulfanyl)pyrazin-2-amine
CID 80647029
2-(3,5-difluorophenyl)sulfanyl-1H-benzimidazole
CID 177375670
2-[2-(2-propan-2-ylphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 45007668

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxy-1-methylimidazol-4-amine oxide?
The IUPAC name of 5-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxy-1-methylimidazol-4-amine oxide (CID 21141508) is 5-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxy-1-methylimidazol-4-amine oxide.
What is the SMILES notation for 5-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxy-1-methylimidazol-4-amine oxide?
The canonical SMILES for 5-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxy-1-methylimidazol-4-amine oxide is Cn1cnc([NH+]([O-])O)c1Sc1nc2ccccc2[nH]1.
What is the InChIKey of 5-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxy-1-methylimidazol-4-amine oxide?
The InChIKey is APKFWGUYWYYVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S/c1-15-6-12-9(16(17)18)10(15)19-11-13-7-4-2-3-5-8(7)14-11/h2-6,16-17H,1H3,(H,13,14).
What are the key properties of 5-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxy-1-methylimidazol-4-amine oxide?
5-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxy-1-methylimidazol-4-amine oxide has a molecular weight of 277.31 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxy-1-methylimidazol-4-amine oxide is sourced from PubChem (CID 21141508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).