6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione

C13H15ClFN3S — CID 106019583

IUPAC6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCN1CCCC1Cn1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C13H15ClFN3S/c1-17-4-2-3-8(17)7-18-12-6-10(15)9(14)5-11(12)16-13(18)19/h5-6,8H,2-4,7H2,1H3,(H,16,19)
InChIKeyNDLAWRZHXLEJCE-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.59
Rot. Bonds2

About 6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione

6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 106019583) has the molecular formula C13H15ClFN3S and a molecular weight of 299.80 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID106019583
Molecular FormulaC13H15ClFN3S
Molecular Weight299.80 g/mol
Exact Mass299.07
IUPAC Name6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCN1CCCC1Cn1c(=S)[nH]c2cc(Cl)c(F)cc21
InChIInChI=1S/C13H15ClFN3S/c1-17-4-2-3-8(17)7-18-12-6-10(15)9(14)5-11(12)16-13(18)19/h5-6,8H,2-4,7H2,1H3,(H,16,19)
InChIKeyNDLAWRZHXLEJCE-UHFFFAOYSA-N
XLogP3.59
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.59
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

6-fluoro-5-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 106019631
6-chloro-5-fluoro-3-[(2-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107419570
6-chloro-5-fluoro-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 107414243
6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66077899
5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
CID 66111021
6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 114400750
6-chloro-5-fluoro-3-(2-piperidin-1-ylpropyl)-1H-benzimidazole-2-thione
CID 66079241
5-chloro-2-(1-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020574
6-chloro-3-(2,2-difluoroethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 115407761
6-chloro-5-fluoro-3-(2-methylsulfinylethyl)-1H-benzimidazole-2-thione
CID 113480185
6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione
CID 66078664
6-chloro-5-fluoro-3-[(4-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 66076877

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione (CID 106019583) is 6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione is CN1CCCC1Cn1c(=S)[nH]c2cc(Cl)c(F)cc21.
What is the InChIKey of 6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is NDLAWRZHXLEJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3S/c1-17-4-2-3-8(17)7-18-12-6-10(15)9(14)5-11(12)16-13(18)19/h5-6,8H,2-4,7H2,1H3,(H,16,19).
What are the key properties of 6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione?
6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 299.80 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106019583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).