3-benzyl-2-methylsulfanyl-5-nitrosoimidazol-4-ol

C11H11N3O2S — CID 2726687

IUPAC3-benzyl-2-methylsulfanyl-5-nitrosoimidazol-4-ol
SMILESCSc1nc(N=O)c(O)n1Cc1ccccc1
InChIInChI=1S/C11H11N3O2S/c1-17-11-12-9(13-16)10(15)14(11)7-8-5-3-2-4-6-8/h2-6,15H,7H2,1H3
InChIKeyNASFTLNQOXYETP-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.76
Rot. Bonds4

About 3-benzyl-2-methylsulfanyl-5-nitrosoimidazol-4-ol

3-benzyl-2-methylsulfanyl-5-nitrosoimidazol-4-ol (PubChem CID 2726687) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 3-benzyl-2-methylsulfanyl-5-nitrosoimidazol-4-ol.

Molecular Properties

Compound Name3-benzyl-2-methylsulfanyl-5-nitrosoimidazol-4-ol
PubChem CID2726687
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name3-benzyl-2-methylsulfanyl-5-nitrosoimidazol-4-ol
SMILESCSc1nc(N=O)c(O)n1Cc1ccccc1
InChIInChI=1S/C11H11N3O2S/c1-17-11-12-9(13-16)10(15)14(11)7-8-5-3-2-4-6-8/h2-6,15H,7H2,1H3
InChIKeyNASFTLNQOXYETP-UHFFFAOYSA-N
XLogP2.76
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 145412381
1-benzyl-5-methyl-2-methylsulfanylimidazole
CID 58970640
3-benzyl-6-hydroxy-2-methylpyrimidin-4-one
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1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
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3-[(4-methylphenyl)methyl]-2-methylsulfanyl-6-phenylpyrimidin-4-one
CID 7748253
3-benzyl-5-[(3,4-dichlorobenzoyl)amino]-2-methylsulfanylimidazole-4-carboxylic acid
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1-[(4-chlorophenyl)methyl]-2-methylsulfanylbenzimidazole
CID 40517062
5-benzyl-6-hydroxy-2-methylsulfanyl-3-prop-2-enylpyrimidin-4-one
CID 135402168
5-benzyl-3-ethyl-2-methylsulfanylimidazo[4,5-c]pyridin-4-one
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ethyl 3-benzyl-5-(2,2-dimethylpropanoylamino)-2-methylsulfanylimidazole-4-carboxylate
CID 59303117
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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-methylsulfanyl-5-nitrosoimidazol-4-ol?
The IUPAC name of 3-benzyl-2-methylsulfanyl-5-nitrosoimidazol-4-ol (CID 2726687) is 3-benzyl-2-methylsulfanyl-5-nitrosoimidazol-4-ol.
What is the SMILES notation for 3-benzyl-2-methylsulfanyl-5-nitrosoimidazol-4-ol?
The canonical SMILES for 3-benzyl-2-methylsulfanyl-5-nitrosoimidazol-4-ol is CSc1nc(N=O)c(O)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-methylsulfanyl-5-nitrosoimidazol-4-ol?
The InChIKey is NASFTLNQOXYETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-17-11-12-9(13-16)10(15)14(11)7-8-5-3-2-4-6-8/h2-6,15H,7H2,1H3.
What are the key properties of 3-benzyl-2-methylsulfanyl-5-nitrosoimidazol-4-ol?
3-benzyl-2-methylsulfanyl-5-nitrosoimidazol-4-ol has a molecular weight of 249.30 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-methylsulfanyl-5-nitrosoimidazol-4-ol is sourced from PubChem (CID 2726687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).