4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione

C14H17F2N3S — CID 62531515

IUPAC4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(CN1CCCC1)n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C14H17F2N3S/c1-9(8-18-6-2-3-7-18)19-13-11(17-14(19)20)5-4-10(15)12(13)16/h4-5,9H,2-3,6-8H2,1H3,(H,17,20)
InChIKeyXIXMGCLLTFRVEL-UHFFFAOYSA-N
MW297.37 g/mol
LogP3.63
Rot. Bonds3

About 4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione

4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 62531515) has the molecular formula C14H17F2N3S and a molecular weight of 297.37 g/mol. Its IUPAC name is 4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
PubChem CID62531515
Molecular FormulaC14H17F2N3S
Molecular Weight297.37 g/mol
Exact Mass297.11
IUPAC Name4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(CN1CCCC1)n1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C14H17F2N3S/c1-9(8-18-6-2-3-7-18)19-13-11(17-14(19)20)5-4-10(15)12(13)16/h4-5,9H,2-3,6-8H2,1H3,(H,17,20)
InChIKeyXIXMGCLLTFRVEL-UHFFFAOYSA-N
XLogP3.63
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 53.63
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 4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione (CID 62531515) is 4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione is CC(CN1CCCC1)n1c(=S)[nH]c2ccc(F)c(F)c21.
What is the InChIKey of 4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is XIXMGCLLTFRVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3S/c1-9(8-18-6-2-3-7-18)19-13-11(17-14(19)20)5-4-10(15)12(13)16/h4-5,9H,2-3,6-8H2,1H3,(H,17,20).
What are the key properties of 4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione?
4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 297.37 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 62531515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).