3-(2,2-dimethyloxan-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione

C15H19FN2OS — CID 103592442

IUPAC3-(2,2-dimethyloxan-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2C1CCOC(C)(C)C1
InChIInChI=1S/C15H19FN2OS/c1-9-6-13-12(7-11(9)16)17-14(20)18(13)10-4-5-19-15(2,3)8-10/h6-7,10H,4-5,8H2,1-3H3,(H,17,20)
InChIKeyOWNTYMSYVOHIQN-UHFFFAOYSA-N
MW294.40 g/mol
LogP4.28
Rot. Bonds1

About 3-(2,2-dimethyloxan-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione

3-(2,2-dimethyloxan-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (PubChem CID 103592442) has the molecular formula C15H19FN2OS and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
PubChem CID103592442
Molecular FormulaC15H19FN2OS
Molecular Weight294.40 g/mol
Exact Mass294.12
IUPAC Name3-(2,2-dimethyloxan-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
SMILESCc1cc2c(cc1F)[nH]c(=S)n2C1CCOC(C)(C)C1
InChIInChI=1S/C15H19FN2OS/c1-9-6-13-12(7-11(9)16)17-14(20)18(13)10-4-5-19-15(2,3)8-10/h6-7,10H,4-5,8H2,1-3H3,(H,17,20)
InChIKeyOWNTYMSYVOHIQN-UHFFFAOYSA-N
XLogP4.28
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione (CID 103592442) is 3-(2,2-dimethyloxan-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione is Cc1cc2c(cc1F)[nH]c(=S)n2C1CCOC(C)(C)C1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
The InChIKey is OWNTYMSYVOHIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2OS/c1-9-6-13-12(7-11(9)16)17-14(20)18(13)10-4-5-19-15(2,3)8-10/h6-7,10H,4-5,8H2,1-3H3,(H,17,20).
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione?
3-(2,2-dimethyloxan-4-yl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione has a molecular weight of 294.40 g/mol, XLogP of 4.28, 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-fluoro-5-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 103592442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).