4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione

C15H19F2N3S — CID 62994778

IUPAC4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
SMILESCC(CN1CCCC1)Cn1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C15H19F2N3S/c1-10(8-19-6-2-3-7-19)9-20-14-12(18-15(20)21)5-4-11(16)13(14)17/h4-5,10H,2-3,6-9H2,1H3,(H,18,21)
InChIKeyVUADVJYOCUKXOQ-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.71
Rot. Bonds4

About 4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione

4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione (PubChem CID 62994778) has the molecular formula C15H19F2N3S and a molecular weight of 311.40 g/mol. Its IUPAC name is 4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
PubChem CID62994778
Molecular FormulaC15H19F2N3S
Molecular Weight311.40 g/mol
Exact Mass311.13
IUPAC Name4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione
SMILESCC(CN1CCCC1)Cn1c(=S)[nH]c2ccc(F)c(F)c21
InChIInChI=1S/C15H19F2N3S/c1-10(8-19-6-2-3-7-19)9-20-14-12(18-15(20)21)5-4-11(16)13(14)17/h4-5,10H,2-3,6-9H2,1H3,(H,18,21)
InChIKeyVUADVJYOCUKXOQ-UHFFFAOYSA-N
XLogP3.71
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.71
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

4,5-difluoro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 62531515
4,5-difluoro-3-(3-methylbut-2-enyl)-1H-benzimidazole-2-thione
CID 114155408
4,5-difluoro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 62532191
3-[(1,1-dioxothiolan-2-yl)methyl]-4,5-difluoro-1H-benzimidazole-2-thione
CID 81040122
4,5-difluoro-3-(5-methylhexan-2-yl)-1H-benzimidazole-2-thione
CID 63926118
4,5-difluoro-3-(1-methoxy-3-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 65047965
4,5-difluoro-3-(2-methylbutan-2-yl)-1H-benzimidazole-2-thione
CID 55085934
3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide
CID 106276526
5-chloro-3-(1-pyrrolidin-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 115469962
4,5-difluoro-3-[(6-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 62532205
4,5-difluoro-3-(1-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 64688627
3-(1-ethylsulfanylpropan-2-yl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 113499197

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione (CID 62994778) is 4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione is CC(CN1CCCC1)Cn1c(=S)[nH]c2ccc(F)c(F)c21.
What is the InChIKey of 4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione?
The InChIKey is VUADVJYOCUKXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3S/c1-10(8-19-6-2-3-7-19)9-20-14-12(18-15(20)21)5-4-11(16)13(14)17/h4-5,10H,2-3,6-9H2,1H3,(H,18,21).
What are the key properties of 4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione?
4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione has a molecular weight of 311.40 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 62994778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).