5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione

C15H20N2O2S2 — CID 83003033

IUPAC5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(CC3(C)CCCS3)c2cc1OC
InChIInChI=1S/C15H20N2O2S2/c1-15(5-4-6-21-15)9-17-11-8-13(19-3)12(18-2)7-10(11)16-14(17)20/h7-8H,4-6,9H2,1-3H3,(H,16,20)
InChIKeyOSFCLYBWBCQYEU-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.00
Rot. Bonds4

About 5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione

5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 83003033) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID83003033
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(CC3(C)CCCS3)c2cc1OC
InChIInChI=1S/C15H20N2O2S2/c1-15(5-4-6-21-15)9-17-11-8-13(19-3)12(18-2)7-10(11)16-14(17)20/h7-8H,4-6,9H2,1-3H3,(H,16,20)
InChIKeyOSFCLYBWBCQYEU-UHFFFAOYSA-N
XLogP4.00
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-5-fluoro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 80725028
5-chloro-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115470202
3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione
CID 80724548
6-fluoro-5-methoxy-3-[(1-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 63831218
3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 80523987
3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83008052
3-[(2-methylthiolan-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 80724298
3-(2,3-dimethylbutyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83008809
5,6-dimethoxy-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 106184973
3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83006093
5,6-dimethoxy-3-[(1-methylpyrazol-4-yl)methyl]-1H-benzimidazole-2-thione
CID 83006080
6-fluoro-5-methoxy-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 80585808

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione (CID 83003033) is 5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione is COc1cc2[nH]c(=S)n(CC3(C)CCCS3)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is OSFCLYBWBCQYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-15(5-4-6-21-15)9-17-11-8-13(19-3)12(18-2)7-10(11)16-14(17)20/h7-8H,4-6,9H2,1-3H3,(H,16,20).
What are the key properties of 5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione?
5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 324.47 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-[(2-methylthiolan-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 83003033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).