3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione

C12H14F2N2OS — CID 113393505

IUPAC3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione
SMILESCC(C)Oc1cccc2c1[nH]c(=S)n2CC(F)F
InChIInChI=1S/C12H14F2N2OS/c1-7(2)17-9-5-3-4-8-11(9)15-12(18)16(8)6-10(13)14/h3-5,7,10H,6H2,1-2H3,(H,15,18)
InChIKeyZBWFMKYASTWWHW-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.75
Rot. Bonds4

About 3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione

3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione (PubChem CID 113393505) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione
PubChem CID113393505
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC Name3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione
SMILESCC(C)Oc1cccc2c1[nH]c(=S)n2CC(F)F
InChIInChI=1S/C12H14F2N2OS/c1-7(2)17-9-5-3-4-8-11(9)15-12(18)16(8)6-10(13)14/h3-5,7,10H,6H2,1-2H3,(H,15,18)
InChIKeyZBWFMKYASTWWHW-UHFFFAOYSA-N
XLogP3.75
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.75
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-but-3-enyl-7-propan-2-yloxy-1H-benzimidazole-2-thione
CID 113465801
3-[(5-methyl-1,3-oxazol-2-yl)methyl]-7-propan-2-yloxy-1H-benzimidazole-2-thione
CID 106374780
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514
7-chloro-3-(2-cyclopropylpropyl)-1H-benzimidazole-2-thione
CID 113475622
7-ethoxy-3-pentyl-1H-benzimidazole-2-thione
CID 113392980
7-methoxy-3-(1,2-oxazol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 106419496
7-fluoro-3-[(1-propan-2-ylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114113671
2-sulfanylidene-1-(2,3,3-trimethylbutyl)-3H-benzimidazole-4-carbonitrile
CID 104718546
7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 60789008
2-(4-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylacetamide
CID 113392992
3-(2,2-dimethylbutyl)-7-propoxy-1H-benzimidazole-2-thione
CID 103462820
3-[2-[ethyl(methyl)amino]ethyl]-7-fluoro-1H-benzimidazole-2-thione
CID 62641636

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione (CID 113393505) is 3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione is CC(C)Oc1cccc2c1[nH]c(=S)n2CC(F)F.
What is the InChIKey of 3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione?
The InChIKey is ZBWFMKYASTWWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS/c1-7(2)17-9-5-3-4-8-11(9)15-12(18)16(8)6-10(13)14/h3-5,7,10H,6H2,1-2H3,(H,15,18).
What are the key properties of 3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione?
3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione has a molecular weight of 272.32 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 113393505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).