7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione

C16H15FN2OS — CID 60789008

IUPAC7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
SMILESCC(C)Oc1ccc(-n2c(=S)[nH]c3c(F)cccc32)cc1
InChIInChI=1S/C16H15FN2OS/c1-10(2)20-12-8-6-11(7-9-12)19-14-5-3-4-13(17)15(14)18-16(19)21/h3-10H,1-2H3,(H,18,21)
InChIKeyKAKVCNSHLUIUJC-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.61
Rot. Bonds3

About 7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione

7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione (PubChem CID 60789008) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is 7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
PubChem CID60789008
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
SMILESCC(C)Oc1ccc(-n2c(=S)[nH]c3c(F)cccc32)cc1
InChIInChI=1S/C16H15FN2OS/c1-10(2)20-12-8-6-11(7-9-12)19-14-5-3-4-13(17)15(14)18-16(19)21/h3-10H,1-2H3,(H,18,21)
InChIKeyKAKVCNSHLUIUJC-UHFFFAOYSA-N
XLogP4.61
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.61
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-(4-chlorophenyl)-7-fluoro-1H-benzimidazole-2-thione
CID 60788639
7-fluoro-3-(4-fluoro-3-methylphenyl)-1H-benzimidazole-2-thione
CID 63546579
7-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 60788527
6-chloro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 43659500
6-iodo-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione
CID 66080882
1-(4-propan-2-yloxyphenyl)-3H-imidazo[4,5-c]pyridine-2-thione
CID 79296003
7-fluoro-3-[3-(trifluoromethyl)phenyl]-1H-benzimidazole-2-thione
CID 60789988
4-(4-propan-2-yloxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898037
2-[bromo-(4-propan-2-yloxyphenyl)methyl]-1,3-difluorobenzene
CID 63441575
3-(1-ethylpyrazol-3-yl)-7-fluoro-1H-benzimidazole-2-thione
CID 114251193
7-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545490
3-(2,2-difluoroethyl)-7-propan-2-yloxy-1H-benzimidazole-2-thione
CID 113393505

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione (CID 60789008) is 7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione is CC(C)Oc1ccc(-n2c(=S)[nH]c3c(F)cccc32)cc1.
What is the InChIKey of 7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione?
The InChIKey is KAKVCNSHLUIUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c1-10(2)20-12-8-6-11(7-9-12)19-14-5-3-4-13(17)15(14)18-16(19)21/h3-10H,1-2H3,(H,18,21).
What are the key properties of 7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione?
7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione has a molecular weight of 302.37 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(4-propan-2-yloxyphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 60789008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).