2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide

C13H14F3N3S — CID 115518301

IUPAC2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide
SMILESNC(=S)Cc1nc2ccccc2n1CCCC(F)(F)F
InChIInChI=1S/C13H14F3N3S/c14-13(15,16)6-3-7-19-10-5-2-1-4-9(10)18-12(19)8-11(17)20/h1-2,4-5H,3,6-8H2,(H2,17,20)
InChIKeyHBASWKFZSMMIRD-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.21
Rot. Bonds5

About 2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide

2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide (PubChem CID 115518301) has the molecular formula C13H14F3N3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide.

Molecular Properties

Compound Name2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide
PubChem CID115518301
Molecular FormulaC13H14F3N3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide
SMILESNC(=S)Cc1nc2ccccc2n1CCCC(F)(F)F
InChIInChI=1S/C13H14F3N3S/c14-13(15,16)6-3-7-19-10-5-2-1-4-9(10)18-12(19)8-11(17)20/h1-2,4-5H,3,6-8H2,(H2,17,20)
InChIKeyHBASWKFZSMMIRD-UHFFFAOYSA-N
XLogP3.21
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.21
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

N'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide
CID 115518307
2-(1-butylbenzimidazol-2-yl)ethanethioamide
CID 55244550
2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide
CID 80695955
2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide
CID 65096873
2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide
CID 63636716
3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 63638770
2-(chloromethyl)-1-(3,3,3-trifluoropropyl)benzimidazole
CID 63226848
2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide
CID 82871902
2-[1-[(3-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]ethanethioamide
CID 115982441
methyl 3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-2,2-dimethylpropanoate
CID 79621176
butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate
CID 63638778
2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide
CID 55244932

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide?
The IUPAC name of 2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide (CID 115518301) is 2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide.
What is the SMILES notation for 2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide?
The canonical SMILES for 2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide is NC(=S)Cc1nc2ccccc2n1CCCC(F)(F)F.
What is the InChIKey of 2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide?
The InChIKey is HBASWKFZSMMIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3S/c14-13(15,16)6-3-7-19-10-5-2-1-4-9(10)18-12(19)8-11(17)20/h1-2,4-5H,3,6-8H2,(H2,17,20).
What are the key properties of 2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide?
2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide has a molecular weight of 301.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide is sourced from PubChem (CID 115518301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).