5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione

C13H16FN3OS — CID 55067546

IUPAC5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione
SMILESFc1ccc2[nH]c(=S)n(CCN3CCOCC3)c2c1
InChIInChI=1S/C13H16FN3OS/c14-10-1-2-11-12(9-10)17(13(19)15-11)4-3-16-5-7-18-8-6-16/h1-2,9H,3-8H2,(H,15,19)
InChIKeyLOPBKYPGGUXZIG-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.17
Rot. Bonds3

About 5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione

5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione (PubChem CID 55067546) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione
PubChem CID55067546
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione
SMILESFc1ccc2[nH]c(=S)n(CCN3CCOCC3)c2c1
InChIInChI=1S/C13H16FN3OS/c14-10-1-2-11-12(9-10)17(13(19)15-11)4-3-16-5-7-18-8-6-16/h1-2,9H,3-8H2,(H,15,19)
InChIKeyLOPBKYPGGUXZIG-UHFFFAOYSA-N
XLogP2.17
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione (CID 55067546) is 5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione is Fc1ccc2[nH]c(=S)n(CCN3CCOCC3)c2c1.
What is the InChIKey of 5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione?
The InChIKey is LOPBKYPGGUXZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c14-10-1-2-11-12(9-10)17(13(19)15-11)4-3-16-5-7-18-8-6-16/h1-2,9H,3-8H2,(H,15,19).
What are the key properties of 5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione?
5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione has a molecular weight of 281.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(2-morpholin-4-ylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 55067546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).