3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide

C16H14FN3S — CID 82149821

IUPAC3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide
SMILESNC(=S)CCn1c(-c2ccccc2F)nc2ccccc21
InChIInChI=1S/C16H14FN3S/c17-12-6-2-1-5-11(12)16-19-13-7-3-4-8-14(13)20(16)10-9-15(18)21/h1-8H,9-10H2,(H2,18,21)
InChIKeyHVNYAOGPVIUHFS-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.52
Rot. Bonds4

About 3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide

3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide (PubChem CID 82149821) has the molecular formula C16H14FN3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide
PubChem CID82149821
Molecular FormulaC16H14FN3S
Molecular Weight299.37 g/mol
Exact Mass299.09
IUPAC Name3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide
SMILESNC(=S)CCn1c(-c2ccccc2F)nc2ccccc21
InChIInChI=1S/C16H14FN3S/c17-12-6-2-1-5-11(12)16-19-13-7-3-4-8-14(13)20(16)10-9-15(18)21/h1-8H,9-10H2,(H2,18,21)
InChIKeyHVNYAOGPVIUHFS-UHFFFAOYSA-N
XLogP3.52
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.52
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

3-(2-pyridin-4-ylbenzimidazol-1-yl)propanethioamide
CID 82149829
3-[2-(3-aminophenyl)benzimidazol-1-yl]propanethioamide
CID 82149839
3-[2-(4-methoxyphenyl)benzimidazol-1-yl]propanethioamide
CID 94756512
3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide
CID 82149835
2-(2-fluorophenyl)-1-prop-2-ynylbenzimidazole
CID 19243357
3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide
CID 94756511
methyl 2-[2-(2-fluorophenyl)benzimidazol-1-yl]acetate
CID 17002230
4-(2-methylbenzimidazol-1-yl)butanethioamide
CID 24696929
1-[(2-chloro-6-fluorophenyl)methyl]-2-(2-fluorophenyl)benzimidazole
CID 19243364
2-(2-fluorophenyl)-1-[2-(3-methoxyphenoxy)ethyl]benzimidazole
CID 19243301
3-[5-acetyl-2-(2-fluorophenyl)benzimidazol-1-yl]propanoic acid
CID 82142189
2-(2-fluorophenyl)-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
CID 19243406

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide?
The IUPAC name of 3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide (CID 82149821) is 3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide.
What is the SMILES notation for 3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide?
The canonical SMILES for 3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide is NC(=S)CCn1c(-c2ccccc2F)nc2ccccc21.
What is the InChIKey of 3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide?
The InChIKey is HVNYAOGPVIUHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3S/c17-12-6-2-1-5-11(12)16-19-13-7-3-4-8-14(13)20(16)10-9-15(18)21/h1-8H,9-10H2,(H2,18,21).
What are the key properties of 3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide?
3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide has a molecular weight of 299.37 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)benzimidazol-1-yl]propanethioamide is sourced from PubChem (CID 82149821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).