5-azido-4-phenylsulfanylspiro[benzimidazole-2,1'-cyclohexane]

C18H17N5S — CID 14642802

IUPAC5-azido-4-phenylsulfanylspiro[benzimidazole-2,1'-cyclohexane]
SMILES[N-]=[N+]=Nc1ccc2c(c1Sc1ccccc1)=NC1(CCCCC1)N=2
InChIInChI=1S/C18H17N5S/c19-23-22-15-10-9-14-16(17(15)24-13-7-3-1-4-8-13)21-18(20-14)11-5-2-6-12-18/h1,3-4,7-10H,2,5-6,11-12H2
InChIKeyAAUYYMFHRRRZSY-UHFFFAOYSA-N
MW335.44 g/mol
LogP4.69
Rot. Bonds3

About 5-azido-4-phenylsulfanylspiro[benzimidazole-2,1'-cyclohexane]

5-azido-4-phenylsulfanylspiro[benzimidazole-2,1'-cyclohexane] (PubChem CID 14642802) has the molecular formula C18H17N5S and a molecular weight of 335.44 g/mol. Its IUPAC name is 5-azido-4-phenylsulfanylspiro[benzimidazole-2,1'-cyclohexane].

Molecular Properties

Compound Name5-azido-4-phenylsulfanylspiro[benzimidazole-2,1'-cyclohexane]
PubChem CID14642802
Molecular FormulaC18H17N5S
Molecular Weight335.44 g/mol
Exact Mass335.12
IUPAC Name5-azido-4-phenylsulfanylspiro[benzimidazole-2,1'-cyclohexane]
SMILES[N-]=[N+]=Nc1ccc2c(c1Sc1ccccc1)=NC1(CCCCC1)N=2
InChIInChI=1S/C18H17N5S/c19-23-22-15-10-9-14-16(17(15)24-13-7-3-1-4-8-13)21-18(20-14)11-5-2-6-12-18/h1,3-4,7-10H,2,5-6,11-12H2
InChIKeyAAUYYMFHRRRZSY-UHFFFAOYSA-N
XLogP4.69
TPSA73.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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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Frequently Asked Questions

What is the IUPAC name of 5-azido-4-phenylsulfanylspiro[benzimidazole-2,1'-cyclohexane]?
The IUPAC name of 5-azido-4-phenylsulfanylspiro[benzimidazole-2,1'-cyclohexane] (CID 14642802) is 5-azido-4-phenylsulfanylspiro[benzimidazole-2,1'-cyclohexane].
What is the SMILES notation for 5-azido-4-phenylsulfanylspiro[benzimidazole-2,1'-cyclohexane]?
The canonical SMILES for 5-azido-4-phenylsulfanylspiro[benzimidazole-2,1'-cyclohexane] is [N-]=[N+]=Nc1ccc2c(c1Sc1ccccc1)=NC1(CCCCC1)N=2.
What is the InChIKey of 5-azido-4-phenylsulfanylspiro[benzimidazole-2,1'-cyclohexane]?
The InChIKey is AAUYYMFHRRRZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5S/c19-23-22-15-10-9-14-16(17(15)24-13-7-3-1-4-8-13)21-18(20-14)11-5-2-6-12-18/h1,3-4,7-10H,2,5-6,11-12H2.
What are the key properties of 5-azido-4-phenylsulfanylspiro[benzimidazole-2,1'-cyclohexane]?
5-azido-4-phenylsulfanylspiro[benzimidazole-2,1'-cyclohexane] has a molecular weight of 335.44 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-4-phenylsulfanylspiro[benzimidazole-2,1'-cyclohexane] is sourced from PubChem (CID 14642802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).