2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole

C10H11N5OS — CID 61397241

IUPAC2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(SCCN=[N+]=[N-])[nH]c2c1
InChIInChI=1S/C10H11N5OS/c1-16-7-2-3-8-9(6-7)14-10(13-8)17-5-4-12-15-11/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyJBGAXPWWQWXFTR-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.97
Rot. Bonds5

About 2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole

2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole (PubChem CID 61397241) has the molecular formula C10H11N5OS and a molecular weight of 249.30 g/mol. Its IUPAC name is 2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole
PubChem CID61397241
Molecular FormulaC10H11N5OS
Molecular Weight249.30 g/mol
Exact Mass249.07
IUPAC Name2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(SCCN=[N+]=[N-])[nH]c2c1
InChIInChI=1S/C10H11N5OS/c1-16-7-2-3-8-9(6-7)14-10(13-8)17-5-4-12-15-11/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyJBGAXPWWQWXFTR-UHFFFAOYSA-N
XLogP2.97
TPSA86.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-azidoethylsulfanyl)-6-methyl-1H-benzimidazole
CID 62874259
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
CID 63655056
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine
CID 61386487
N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide
CID 76905937
6-methoxy-2-[2-(3-methylbutoxy)ethylsulfanyl]-1H-benzimidazole
CID 52695113
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine
CID 62583192
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide
CID 141040481
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]cyclopropanamine
CID 61386508
N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine
CID 62583195
1-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propan-2-one;hydrochloride
CID 44889304

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole (CID 61397241) is 2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole is COc1ccc2nc(SCCN=[N+]=[N-])[nH]c2c1.
What is the InChIKey of 2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole?
The InChIKey is JBGAXPWWQWXFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5OS/c1-16-7-2-3-8-9(6-7)14-10(13-8)17-5-4-12-15-11/h2-3,6H,4-5H2,1H3,(H,13,14).
What are the key properties of 2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole?
2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole has a molecular weight of 249.30 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylsulfanyl)-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 61397241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).