3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione

C15H20N2OS — CID 83028501

IUPAC3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2C1CCOC(C)(C)C1
InChIInChI=1S/C15H20N2OS/c1-10-4-5-13-12(8-10)16-14(19)17(13)11-6-7-18-15(2,3)9-11/h4-5,8,11H,6-7,9H2,1-3H3,(H,16,19)
InChIKeyANJFXLDNNFKUDD-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.14
Rot. Bonds1

About 3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione

3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione (PubChem CID 83028501) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione
PubChem CID83028501
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2C1CCOC(C)(C)C1
InChIInChI=1S/C15H20N2OS/c1-10-4-5-13-12(8-10)16-14(19)17(13)11-6-7-18-15(2,3)9-11/h4-5,8,11H,6-7,9H2,1-3H3,(H,16,19)
InChIKeyANJFXLDNNFKUDD-UHFFFAOYSA-N
XLogP4.14
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.14
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

3-(2,2-dimethyloxan-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592442
3-(2,2-dimethyloxan-4-yl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 83028671
3-(2,2-diethyloxan-4-yl)-6-fluoro-1H-benzimidazole-2-thione
CID 83037301
3-(3-methoxycyclobutyl)-6-methyl-1H-benzimidazole-2-thione
CID 114119779
3-(3-methoxycyclopentyl)-6-methyl-1H-benzimidazole-2-thione
CID 114118165
5-methyl-3-(oxolan-3-yl)-1H-benzimidazole-2-thione
CID 80713541
3-(2-hydroxycyclohexyl)-6-methyl-1H-benzimidazole-2-thione
CID 62358715
1-(2,2-diethyloxan-4-yl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 83029038
6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione
CID 63547113
6-bromo-3-(3,3,5,5-tetramethylcyclohexyl)-1H-benzimidazole-2-thione
CID 103967476
3-(2,2-dimethyloxan-4-yl)-1H-imidazole-2-thione
CID 83028263
6-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 79363094

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione (CID 83028501) is 3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione is Cc1ccc2c(c1)[nH]c(=S)n2C1CCOC(C)(C)C1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione?
The InChIKey is ANJFXLDNNFKUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-10-4-5-13-12(8-10)16-14(19)17(13)11-6-7-18-15(2,3)9-11/h4-5,8,11H,6-7,9H2,1-3H3,(H,16,19).
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione?
3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione has a molecular weight of 276.40 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-6-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 83028501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).