5-fluoro-6-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione

C11H12FN3OS — CID 2214819

IUPAC5-fluoro-6-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)[nH]c2cc1N1CCOCC1
InChIInChI=1S/C11H12FN3OS/c12-7-5-8-9(14-11(17)13-8)6-10(7)15-1-3-16-4-2-15/h5-6H,1-4H2,(H2,13,14,17)
InChIKeyLCWFDBYLHACXBB-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.20
Rot. Bonds1

About 5-fluoro-6-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione

5-fluoro-6-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione (PubChem CID 2214819) has the molecular formula C11H12FN3OS and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-fluoro-6-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-fluoro-6-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione
PubChem CID2214819
Molecular FormulaC11H12FN3OS
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Name5-fluoro-6-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione
SMILESFc1cc2[nH]c(=S)[nH]c2cc1N1CCOCC1
InChIInChI=1S/C11H12FN3OS/c12-7-5-8-9(14-11(17)13-8)6-10(7)15-1-3-16-4-2-15/h5-6H,1-4H2,(H2,13,14,17)
InChIKeyLCWFDBYLHACXBB-UHFFFAOYSA-N
XLogP2.20
TPSA44.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
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 5-fluoro-6-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-fluoro-6-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione (CID 2214819) is 5-fluoro-6-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-fluoro-6-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-fluoro-6-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione is Fc1cc2[nH]c(=S)[nH]c2cc1N1CCOCC1.
What is the InChIKey of 5-fluoro-6-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is LCWFDBYLHACXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3OS/c12-7-5-8-9(14-11(17)13-8)6-10(7)15-1-3-16-4-2-15/h5-6H,1-4H2,(H2,13,14,17).
What are the key properties of 5-fluoro-6-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione?
5-fluoro-6-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 253.30 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 2214819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).