4,5,6-trifluoro-3-propan-2-yl-1H-benzimidazole-2-thione

C10H9F3N2S — CID 134444135

IUPAC4,5,6-trifluoro-3-propan-2-yl-1H-benzimidazole-2-thione
SMILESCC(C)n1c(=S)[nH]c2cc(F)c(F)c(F)c21
InChIInChI=1S/C10H9F3N2S/c1-4(2)15-9-6(14-10(15)16)3-5(11)7(12)8(9)13/h3-4H,1-2H3,(H,14,16)
InChIKeyGMCYMGKZLNPOMQ-UHFFFAOYSA-N
MW246.26 g/mol
LogP3.70
Rot. Bonds1

About 4,5,6-trifluoro-3-propan-2-yl-1H-benzimidazole-2-thione

4,5,6-trifluoro-3-propan-2-yl-1H-benzimidazole-2-thione (PubChem CID 134444135) has the molecular formula C10H9F3N2S and a molecular weight of 246.26 g/mol. Its IUPAC name is 4,5,6-trifluoro-3-propan-2-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4,5,6-trifluoro-3-propan-2-yl-1H-benzimidazole-2-thione
PubChem CID134444135
Molecular FormulaC10H9F3N2S
Molecular Weight246.26 g/mol
Exact Mass246.04
IUPAC Name4,5,6-trifluoro-3-propan-2-yl-1H-benzimidazole-2-thione
SMILESCC(C)n1c(=S)[nH]c2cc(F)c(F)c(F)c21
InChIInChI=1S/C10H9F3N2S/c1-4(2)15-9-6(14-10(15)16)3-5(11)7(12)8(9)13/h3-4H,1-2H3,(H,14,16)
InChIKeyGMCYMGKZLNPOMQ-UHFFFAOYSA-N
XLogP3.70
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trifluoro-3-propan-2-yl-1H-benzimidazole-2-thione?
The IUPAC name of 4,5,6-trifluoro-3-propan-2-yl-1H-benzimidazole-2-thione (CID 134444135) is 4,5,6-trifluoro-3-propan-2-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 4,5,6-trifluoro-3-propan-2-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 4,5,6-trifluoro-3-propan-2-yl-1H-benzimidazole-2-thione is CC(C)n1c(=S)[nH]c2cc(F)c(F)c(F)c21.
What is the InChIKey of 4,5,6-trifluoro-3-propan-2-yl-1H-benzimidazole-2-thione?
The InChIKey is GMCYMGKZLNPOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2S/c1-4(2)15-9-6(14-10(15)16)3-5(11)7(12)8(9)13/h3-4H,1-2H3,(H,14,16).
What are the key properties of 4,5,6-trifluoro-3-propan-2-yl-1H-benzimidazole-2-thione?
4,5,6-trifluoro-3-propan-2-yl-1H-benzimidazole-2-thione has a molecular weight of 246.26 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluoro-3-propan-2-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 134444135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).