2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide

C11H12FN3S — CID 80695955

IUPAC2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide
SMILESNC(=S)Cc1nc2ccccc2n1CCF
InChIInChI=1S/C11H12FN3S/c12-5-6-15-9-4-2-1-3-8(9)14-11(15)7-10(13)16/h1-4H,5-7H2,(H2,13,16)
InChIKeyMBJKUSWBCWGJOS-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.83
Rot. Bonds4

About 2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide

2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide (PubChem CID 80695955) has the molecular formula C11H12FN3S and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide.

Molecular Properties

Compound Name2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide
PubChem CID80695955
Molecular FormulaC11H12FN3S
Molecular Weight237.30 g/mol
Exact Mass237.07
IUPAC Name2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide
SMILESNC(=S)Cc1nc2ccccc2n1CCF
InChIInChI=1S/C11H12FN3S/c12-5-6-15-9-4-2-1-3-8(9)14-11(15)7-10(13)16/h1-4H,5-7H2,(H2,13,16)
InChIKeyMBJKUSWBCWGJOS-UHFFFAOYSA-N
XLogP1.83
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.83
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

2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanethioamide
CID 115518301
2-(1-butylbenzimidazol-2-yl)ethanethioamide
CID 55244550
2-[1-(2-ethylsulfonylethyl)benzimidazol-2-yl]ethanethioamide
CID 63636716
3-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 63638770
2-[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]ethanethioamide
CID 65096873
2-[1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]ethanethioamide
CID 82871902
2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide
CID 55244932
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
N'-hydroxy-2-[1-(4,4,4-trifluorobutyl)benzimidazol-2-yl]ethanimidamide
CID 115518307
butyl 2-[2-(2-amino-2-sulfanylideneethyl)benzimidazol-1-yl]acetate
CID 63638778
2-[1-(1-methyltetrazol-5-yl)benzimidazol-2-yl]ethanethioamide
CID 63637570

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide?
The IUPAC name of 2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide (CID 80695955) is 2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide.
What is the SMILES notation for 2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide?
The canonical SMILES for 2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide is NC(=S)Cc1nc2ccccc2n1CCF.
What is the InChIKey of 2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide?
The InChIKey is MBJKUSWBCWGJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S/c12-5-6-15-9-4-2-1-3-8(9)14-11(15)7-10(13)16/h1-4H,5-7H2,(H2,13,16).
What are the key properties of 2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide?
2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide has a molecular weight of 237.30 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoroethyl)benzimidazol-2-yl]ethanethioamide is sourced from PubChem (CID 80695955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).