3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propanethioamide

C13H15F2N3S — CID 82149890

IUPAC3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propanethioamide
SMILESCCCc1nc2cc(F)c(F)cc2n1CCC(N)=S
InChIInChI=1S/C13H15F2N3S/c1-2-3-13-17-10-6-8(14)9(15)7-11(10)18(13)5-4-12(16)19/h6-7H,2-5H2,1H3,(H2,16,19)
InChIKeyAUMVDVFMVAOMKU-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.94
Rot. Bonds5

About 3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propanethioamide

3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propanethioamide (PubChem CID 82149890) has the molecular formula C13H15F2N3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propanethioamide.

Molecular Properties

Compound Name3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propanethioamide
PubChem CID82149890
Molecular FormulaC13H15F2N3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propanethioamide
SMILESCCCc1nc2cc(F)c(F)cc2n1CCC(N)=S
InChIInChI=1S/C13H15F2N3S/c1-2-3-13-17-10-6-8(14)9(15)7-11(10)18(13)5-4-12(16)19/h6-7H,2-5H2,1H3,(H2,16,19)
InChIKeyAUMVDVFMVAOMKU-UHFFFAOYSA-N
XLogP2.94
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.94
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-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]propanethioamide
CID 82149895
3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propan-1-amine
CID 82146076
3-[5,6-difluoro-2-(trifluoromethyl)benzimidazol-1-yl]propanethioamide
CID 94756559
3-(2-ethyl-5,6-difluorobenzimidazol-1-yl)propanimidamide
CID 83967829
4-(2-butyl-5,6-difluorobenzimidazol-1-yl)butanoic acid
CID 82150067
N-(2-aminoethyl)-3-(2-butyl-5,6-difluorobenzimidazol-1-yl)propanamide
CID 82150236
2-(5,6-difluoro-2-methylbenzimidazol-1-yl)ethanethioamide
CID 82149925
3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid
CID 62805309
3-(5,6-dimethyl-2-propylbenzimidazol-1-yl)propan-1-amine
CID 82145072
3-[5,6-difluoro-2-(4-hydroxybutyl)benzimidazol-1-yl]propanoic acid
CID 79193832
2-(2-butyl-5,6-dichlorobenzimidazol-1-yl)ethanethioamide
CID 39158125
3-(2-ethyl-5,6-difluorobenzimidazol-1-yl)propanenitrile
CID 82146074

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propanethioamide?
The IUPAC name of 3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propanethioamide (CID 82149890) is 3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propanethioamide.
What is the SMILES notation for 3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propanethioamide?
The canonical SMILES for 3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propanethioamide is CCCc1nc2cc(F)c(F)cc2n1CCC(N)=S.
What is the InChIKey of 3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propanethioamide?
The InChIKey is AUMVDVFMVAOMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3S/c1-2-3-13-17-10-6-8(14)9(15)7-11(10)18(13)5-4-12(16)19/h6-7H,2-5H2,1H3,(H2,16,19).
What are the key properties of 3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propanethioamide?
3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propanethioamide has a molecular weight of 283.35 g/mol, XLogP of 2.94, 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-propylbenzimidazol-1-yl)propanethioamide is sourced from PubChem (CID 82149890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).