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

C14H17F2N3S — CID 82149895

IUPAC3-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]propanethioamide
SMILESCC(C)Cc1nc2cc(F)c(F)cc2n1CCC(N)=S
InChIInChI=1S/C14H17F2N3S/c1-8(2)5-14-18-11-6-9(15)10(16)7-12(11)19(14)4-3-13(17)20/h6-8H,3-5H2,1-2H3,(H2,17,20)
InChIKeyQCBXSLNDPXQLJZ-UHFFFAOYSA-N
MW297.37 g/mol
LogP3.19
Rot. Bonds5

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

3-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]propanethioamide (PubChem CID 82149895) has the molecular formula C14H17F2N3S and a molecular weight of 297.37 g/mol. Its IUPAC name is 3-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]propanethioamide.

Molecular Properties

Compound Name3-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]propanethioamide
PubChem CID82149895
Molecular FormulaC14H17F2N3S
Molecular Weight297.37 g/mol
Exact Mass297.11
IUPAC Name3-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]propanethioamide
SMILESCC(C)Cc1nc2cc(F)c(F)cc2n1CCC(N)=S
InChIInChI=1S/C14H17F2N3S/c1-8(2)5-14-18-11-6-9(15)10(16)7-12(11)19(14)4-3-13(17)20/h6-8H,3-5H2,1-2H3,(H2,17,20)
InChIKeyQCBXSLNDPXQLJZ-UHFFFAOYSA-N
XLogP3.19
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 53.19
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-(2-methylpropyl)benzimidazol-1-yl]propanethioamide?
The IUPAC name of 3-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]propanethioamide (CID 82149895) is 3-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]propanethioamide.
What is the SMILES notation for 3-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]propanethioamide?
The canonical SMILES for 3-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]propanethioamide is CC(C)Cc1nc2cc(F)c(F)cc2n1CCC(N)=S.
What is the InChIKey of 3-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]propanethioamide?
The InChIKey is QCBXSLNDPXQLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3S/c1-8(2)5-14-18-11-6-9(15)10(16)7-12(11)19(14)4-3-13(17)20/h6-8H,3-5H2,1-2H3,(H2,17,20).
What are the key properties of 3-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]propanethioamide?
3-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]propanethioamide has a molecular weight of 297.37 g/mol, XLogP of 3.19, 5 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-(2-methylpropyl)benzimidazol-1-yl]propanethioamide is sourced from PubChem (CID 82149895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).