3-[5,6-difluoro-2-(trifluoromethyl)benzimidazol-1-yl]propanethioamide

C11H8F5N3S — CID 94756559

IUPAC3-[5,6-difluoro-2-(trifluoromethyl)benzimidazol-1-yl]propanethioamide
SMILESNC(=S)CCn1c(C(F)(F)F)nc2cc(F)c(F)cc21
InChIInChI=1S/C11H8F5N3S/c12-5-3-7-8(4-6(5)13)19(2-1-9(17)20)10(18-7)11(14,15)16/h3-4H,1-2H2,(H2,17,20)
InChIKeyUNADUGSHLGMIBX-UHFFFAOYSA-N
MW309.26 g/mol
LogP3.01
Rot. Bonds3

About 3-[5,6-difluoro-2-(trifluoromethyl)benzimidazol-1-yl]propanethioamide

3-[5,6-difluoro-2-(trifluoromethyl)benzimidazol-1-yl]propanethioamide (PubChem CID 94756559) has the molecular formula C11H8F5N3S and a molecular weight of 309.26 g/mol. Its IUPAC name is 3-[5,6-difluoro-2-(trifluoromethyl)benzimidazol-1-yl]propanethioamide.

Molecular Properties

Compound Name3-[5,6-difluoro-2-(trifluoromethyl)benzimidazol-1-yl]propanethioamide
PubChem CID94756559
Molecular FormulaC11H8F5N3S
Molecular Weight309.26 g/mol
Exact Mass309.04
IUPAC Name3-[5,6-difluoro-2-(trifluoromethyl)benzimidazol-1-yl]propanethioamide
SMILESNC(=S)CCn1c(C(F)(F)F)nc2cc(F)c(F)cc21
InChIInChI=1S/C11H8F5N3S/c12-5-3-7-8(4-6(5)13)19(2-1-9(17)20)10(18-7)11(14,15)16/h3-4H,1-2H2,(H2,17,20)
InChIKeyUNADUGSHLGMIBX-UHFFFAOYSA-N
XLogP3.01
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 53.01
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-[5,6-difluoro-2-(trifluoromethyl)benzimidazol-1-yl]propanethioamide?
The IUPAC name of 3-[5,6-difluoro-2-(trifluoromethyl)benzimidazol-1-yl]propanethioamide (CID 94756559) is 3-[5,6-difluoro-2-(trifluoromethyl)benzimidazol-1-yl]propanethioamide.
What is the SMILES notation for 3-[5,6-difluoro-2-(trifluoromethyl)benzimidazol-1-yl]propanethioamide?
The canonical SMILES for 3-[5,6-difluoro-2-(trifluoromethyl)benzimidazol-1-yl]propanethioamide is NC(=S)CCn1c(C(F)(F)F)nc2cc(F)c(F)cc21.
What is the InChIKey of 3-[5,6-difluoro-2-(trifluoromethyl)benzimidazol-1-yl]propanethioamide?
The InChIKey is UNADUGSHLGMIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F5N3S/c12-5-3-7-8(4-6(5)13)19(2-1-9(17)20)10(18-7)11(14,15)16/h3-4H,1-2H2,(H2,17,20).
What are the key properties of 3-[5,6-difluoro-2-(trifluoromethyl)benzimidazol-1-yl]propanethioamide?
3-[5,6-difluoro-2-(trifluoromethyl)benzimidazol-1-yl]propanethioamide has a molecular weight of 309.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-difluoro-2-(trifluoromethyl)benzimidazol-1-yl]propanethioamide is sourced from PubChem (CID 94756559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).