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

C10H11N5S — CID 62874259

IUPAC2-(2-azidoethylsulfanyl)-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(SCCN=[N+]=[N-])[nH]c2c1
InChIInChI=1S/C10H11N5S/c1-7-2-3-8-9(6-7)14-10(13-8)16-5-4-12-15-11/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyBEJCUNJYTNQLFN-UHFFFAOYSA-N
MW233.30 g/mol
LogP3.27
Rot. Bonds4

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

2-(2-azidoethylsulfanyl)-6-methyl-1H-benzimidazole (PubChem CID 62874259) has the molecular formula C10H11N5S and a molecular weight of 233.30 g/mol. Its IUPAC name is 2-(2-azidoethylsulfanyl)-6-methyl-1H-benzimidazole.

Molecular Properties

Compound Name2-(2-azidoethylsulfanyl)-6-methyl-1H-benzimidazole
PubChem CID62874259
Molecular FormulaC10H11N5S
Molecular Weight233.30 g/mol
Exact Mass233.07
IUPAC Name2-(2-azidoethylsulfanyl)-6-methyl-1H-benzimidazole
SMILESCc1ccc2nc(SCCN=[N+]=[N-])[nH]c2c1
InChIInChI=1S/C10H11N5S/c1-7-2-3-8-9(6-7)14-10(13-8)16-5-4-12-15-11/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyBEJCUNJYTNQLFN-UHFFFAOYSA-N
XLogP3.27
TPSA77.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxy-1H-benzimidazole
CID 61397241
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline
CID 63517780
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetaldehyde
CID 62875439
6-methyl-2-(2-naphthalen-2-yloxyethylsulfanyl)-1H-benzimidazole
CID 18879551
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol
CID 64806936
6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole;molecular hydrogen
CID 144612475
2-(2-bromoprop-2-enylsulfanyl)-6-methyl-1H-benzimidazole
CID 923736
N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine
CID 62876454
2-ethoxy-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]ethanamine
CID 55126749

Frequently Asked Questions

What is the IUPAC name of 2-(2-azidoethylsulfanyl)-6-methyl-1H-benzimidazole?
The IUPAC name of 2-(2-azidoethylsulfanyl)-6-methyl-1H-benzimidazole (CID 62874259) is 2-(2-azidoethylsulfanyl)-6-methyl-1H-benzimidazole.
What is the SMILES notation for 2-(2-azidoethylsulfanyl)-6-methyl-1H-benzimidazole?
The canonical SMILES for 2-(2-azidoethylsulfanyl)-6-methyl-1H-benzimidazole is Cc1ccc2nc(SCCN=[N+]=[N-])[nH]c2c1.
What is the InChIKey of 2-(2-azidoethylsulfanyl)-6-methyl-1H-benzimidazole?
The InChIKey is BEJCUNJYTNQLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5S/c1-7-2-3-8-9(6-7)14-10(13-8)16-5-4-12-15-11/h2-3,6H,4-5H2,1H3,(H,13,14).
What are the key properties of 2-(2-azidoethylsulfanyl)-6-methyl-1H-benzimidazole?
2-(2-azidoethylsulfanyl)-6-methyl-1H-benzimidazole has a molecular weight of 233.30 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylsulfanyl)-6-methyl-1H-benzimidazole is sourced from PubChem (CID 62874259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).