3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione

C12H14F2N2S2 — CID 113499197

IUPAC3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione
SMILESCCSCC(C)n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C12H14F2N2S2/c1-3-18-6-7(2)16-11-9(15-12(16)17)5-4-8(13)10(11)14/h4-5,7H,3,6H2,1-2H3,(H,15,17)
InChIKeyYPJLRTCPPFWPCC-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.29
Rot. Bonds4

About 3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione

3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione (PubChem CID 113499197) has the molecular formula C12H14F2N2S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione
PubChem CID113499197
Molecular FormulaC12H14F2N2S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione
SMILESCCSCC(C)n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C12H14F2N2S2/c1-3-18-6-7(2)16-11-9(15-12(16)17)5-4-8(13)10(11)14/h4-5,7H,3,6H2,1-2H3,(H,15,17)
InChIKeyYPJLRTCPPFWPCC-UHFFFAOYSA-N
XLogP4.29
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.29
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

4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 63926118
4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 62531515
4-chloro-3-(1-ethylsulfanylpropan-2-yl)-1H-benzimidazole-2-thione
CID 113499202
4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 65047965
3-[1-(2-chlorophenyl)ethyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 63545663
1-(1-ethylsulfanylpropan-2-yl)-6,7-difluorobenzimidazol-2-amine
CID 113499207
4,5-difluoro-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 62532031
4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 55085934
4,5-difluoro-3-propan-2-yl-1H-benzimidazol-2-one
CID 83418165
4,5-difluoro-3-(4-propan-2-ylphenyl)-1H-benzimidazole-2-thione
CID 63547625
4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
CID 62994778
4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 62532191

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione (CID 113499197) is 3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione is CCSCC(C)n1c(=S)[nH]c2ccc(F)c(F)c21.
What is the InChIKey of 3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione?
The InChIKey is YPJLRTCPPFWPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2S2/c1-3-18-6-7(2)16-11-9(15-12(16)17)5-4-8(13)10(11)14/h4-5,7H,3,6H2,1-2H3,(H,15,17).
What are the key properties of 3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione?
3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione has a molecular weight of 288.39 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 113499197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).