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

C14H18FN3OS — CID 106019631

IUPAC6-fluoro-5-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2CC1CCCN1C
InChIInChI=1S/C14H18FN3OS/c1-17-5-3-4-9(17)8-18-12-7-13(19-2)10(15)6-11(12)16-14(18)20/h6-7,9H,3-5,8H2,1-2H3,(H,16,20)
InChIKeyJVRXPVOUKVXBPC-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.94
Rot. Bonds3

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

6-fluoro-5-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 106019631) has the molecular formula C14H18FN3OS and a molecular weight of 295.38 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-5-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID106019631
Molecular FormulaC14H18FN3OS
Molecular Weight295.38 g/mol
Exact Mass295.12
IUPAC Name6-fluoro-5-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1cc2c(cc1F)[nH]c(=S)n2CC1CCCN1C
InChIInChI=1S/C14H18FN3OS/c1-17-5-3-4-9(17)8-18-12-7-13(19-2)10(15)6-11(12)16-14(18)20/h6-7,9H,3-5,8H2,1-2H3,(H,16,20)
InChIKeyJVRXPVOUKVXBPC-UHFFFAOYSA-N
XLogP2.94
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-fluoro-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione
CID 106019583
6-fluoro-5-methoxy-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 80585808
3-(2-bicyclo[2.2.1]heptanylmethyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63683556
6-fluoro-5-methoxy-3-[(1-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 63831218
6-fluoro-5-methoxy-3-(4-methylpentyl)-1H-benzimidazole-2-thione
CID 63598397
3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
CID 83008052
3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599270
6-fluoro-5-methoxy-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520845
3-[(4-chlorophenyl)methyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 63599267
6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione
CID 63598040
6-fluoro-5-methoxy-3-(2-pyridin-4-ylethyl)-1H-benzimidazole-2-thione
CID 63599798
3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide
CID 106276676

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-5-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione (CID 106019631) is 6-fluoro-5-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-5-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-5-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione is COc1cc2c(cc1F)[nH]c(=S)n2CC1CCCN1C.
What is the InChIKey of 6-fluoro-5-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is JVRXPVOUKVXBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3OS/c1-17-5-3-4-9(17)8-18-12-7-13(19-2)10(15)6-11(12)16-14(18)20/h6-7,9H,3-5,8H2,1-2H3,(H,16,20).
What are the key properties of 6-fluoro-5-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione?
6-fluoro-5-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 295.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methoxy-3-[(1-methylpyrrolidin-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106019631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).