5-methoxy-3-octyl-1H-benzimidazole-2-thione

C16H24N2OS — CID 115569102

IUPAC5-methoxy-3-octyl-1H-benzimidazole-2-thione
SMILESCCCCCCCCn1c(=S)[nH]c2ccc(OC)cc21
InChIInChI=1S/C16H24N2OS/c1-3-4-5-6-7-8-11-18-15-12-13(19-2)9-10-14(15)17-16(18)20/h9-10,12H,3-8,11H2,1-2H3,(H,17,20)
InChIKeyYVDBQFYGJKOHTK-UHFFFAOYSA-N
MW292.45 g/mol
LogP5.07
Rot. Bonds8

About 5-methoxy-3-octyl-1H-benzimidazole-2-thione

5-methoxy-3-octyl-1H-benzimidazole-2-thione (PubChem CID 115569102) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 5-methoxy-3-octyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-methoxy-3-octyl-1H-benzimidazole-2-thione
PubChem CID115569102
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name5-methoxy-3-octyl-1H-benzimidazole-2-thione
SMILESCCCCCCCCn1c(=S)[nH]c2ccc(OC)cc21
InChIInChI=1S/C16H24N2OS/c1-3-4-5-6-7-8-11-18-15-12-13(19-2)9-10-14(15)17-16(18)20/h9-10,12H,3-8,11H2,1-2H3,(H,17,20)
InChIKeyYVDBQFYGJKOHTK-UHFFFAOYSA-N
XLogP5.07
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.45
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide
CID 106338210
3-butyl-5-fluoro-1H-benzimidazole-2-thione
CID 62377152
5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 80689043
3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione
CID 105419283
3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione
CID 83112378
5,6-dichloro-3-octyl-1H-benzimidazole-2-thione
CID 115569109
5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 113463947
methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 83417923
5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 82873431
6-bromo-3-pentyl-1H-benzimidazole-2-thione
CID 43659875
3-hexyl-6-iodo-1H-benzimidazole-2-thione
CID 66081531
6-iodo-3-octyl-1H-benzimidazole-2-thione
CID 115569119

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-octyl-1H-benzimidazole-2-thione?
The IUPAC name of 5-methoxy-3-octyl-1H-benzimidazole-2-thione (CID 115569102) is 5-methoxy-3-octyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-methoxy-3-octyl-1H-benzimidazole-2-thione?
The canonical SMILES for 5-methoxy-3-octyl-1H-benzimidazole-2-thione is CCCCCCCCn1c(=S)[nH]c2ccc(OC)cc21.
What is the InChIKey of 5-methoxy-3-octyl-1H-benzimidazole-2-thione?
The InChIKey is YVDBQFYGJKOHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-3-4-5-6-7-8-11-18-15-12-13(19-2)9-10-14(15)17-16(18)20/h9-10,12H,3-8,11H2,1-2H3,(H,17,20).
What are the key properties of 5-methoxy-3-octyl-1H-benzimidazole-2-thione?
5-methoxy-3-octyl-1H-benzimidazole-2-thione has a molecular weight of 292.45 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-octyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 115569102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).