5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione

C13H16N2OS — CID 113463947

IUPAC5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)n(CC3CC3C)c2c1
InChIInChI=1S/C13H16N2OS/c1-8-5-9(8)7-15-12-6-10(16-2)3-4-11(12)14-13(15)17/h3-4,6,8-9H,5,7H2,1-2H3,(H,14,17)
InChIKeyHMCNDUVAMYLLRM-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.36
Rot. Bonds3

About 5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione

5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 113463947) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
PubChem CID113463947
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)n(CC3CC3C)c2c1
InChIInChI=1S/C13H16N2OS/c1-8-5-9(8)7-15-12-6-10(16-2)3-4-11(12)14-13(15)17/h3-4,6,8-9H,5,7H2,1-2H3,(H,14,17)
InChIKeyHMCNDUVAMYLLRM-UHFFFAOYSA-N
XLogP3.36
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-3-octyl-1H-benzimidazole-2-thione
CID 115569102
3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione
CID 83112378
3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione
CID 105419283
4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one
CID 106382466
5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 82873431
5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 80689043
N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide
CID 106338210
5-bromo-3-[(2-methyloxolan-3-yl)methyl]-1H-benzimidazole-2-thione
CID 114105996
3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83008052
6-bromo-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107419561
6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
CID 102906738
3-(2-bicyclo[2.2.1]heptanylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63683556

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione (CID 113463947) is 5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione is COc1ccc2[nH]c(=S)n(CC3CC3C)c2c1.
What is the InChIKey of 5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is HMCNDUVAMYLLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8-5-9(8)7-15-12-6-10(16-2)3-4-11(12)14-13(15)17/h3-4,6,8-9H,5,7H2,1-2H3,(H,14,17).
What are the key properties of 5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione?
5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 248.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 113463947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).