6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione

C12H16N2OS2 — CID 113466679

IUPAC6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione
SMILESCOc1ccc2c(c1)[nH]c(=S)n2CC(C)SC
InChIInChI=1S/C12H16N2OS2/c1-8(17-3)7-14-11-5-4-9(15-2)6-10(11)13-12(14)16/h4-6,8H,7H2,1-3H3,(H,13,16)
InChIKeyAJYFDDDNUAHIPE-UHFFFAOYSA-N
MW268.41 g/mol
LogP3.46
Rot. Bonds4

About 6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione

6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione (PubChem CID 113466679) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione
PubChem CID113466679
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC Name6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione
SMILESCOc1ccc2c(c1)[nH]c(=S)n2CC(C)SC
InChIInChI=1S/C12H16N2OS2/c1-8(17-3)7-14-11-5-4-9(15-2)6-10(11)13-12(14)16/h4-6,8H,7H2,1-3H3,(H,13,16)
InChIKeyAJYFDDDNUAHIPE-UHFFFAOYSA-N
XLogP3.46
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
CID 102906738
methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 83417923
6-methoxy-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
CID 106326132
3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione
CID 106171644
3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83008809
3-(2,3-dimethylbutyl)-6-iodo-1H-benzimidazole-2-thione
CID 66081336
6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
CID 102906761
6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659859
6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659243
3-(2-methylpropyl)-6-(trifluoromethyl)-1H-benzimidazole-2-thione
CID 115501794
6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione
CID 106389027
3-(2,5-difluoro-4-methylphenyl)-6-methoxy-1H-benzimidazole-2-thione
CID 103586537

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione (CID 113466679) is 6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione is COc1ccc2c(c1)[nH]c(=S)n2CC(C)SC.
What is the InChIKey of 6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione?
The InChIKey is AJYFDDDNUAHIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS2/c1-8(17-3)7-14-11-5-4-9(15-2)6-10(11)13-12(14)16/h4-6,8H,7H2,1-3H3,(H,13,16).
What are the key properties of 6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione?
6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione has a molecular weight of 268.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 113466679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).