6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one

C15H19FN3O2S+ — CID 5228102

IUPAC6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(F)ccc2[nH]c(=S)n1CCC[NH+]1CCOCC1
InChIInChI=1S/C15H18FN3O2S/c16-11-2-3-13-12(10-11)14(20)19(15(22)17-13)5-1-4-18-6-8-21-9-7-18/h2-3,10H,1,4-9H2,(H,17,22)/p+1
InChIKeyDKYPMUVYJDVIAD-UHFFFAOYSA-O
MW324.40 g/mol
LogP0.50
Rot. Bonds4

About 6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one

6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 5228102) has the molecular formula C15H19FN3O2S+ and a molecular weight of 324.40 g/mol. Its IUPAC name is 6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID5228102
Molecular FormulaC15H19FN3O2S+
Molecular Weight324.40 g/mol
Exact Mass324.12
IUPAC Name6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESO=c1c2cc(F)ccc2[nH]c(=S)n1CCC[NH+]1CCOCC1
InChIInChI=1S/C15H18FN3O2S/c16-11-2-3-13-12(10-11)14(20)19(15(22)17-13)5-1-4-18-6-8-21-9-7-18/h2-3,10H,1,4-9H2,(H,17,22)/p+1
InChIKeyDKYPMUVYJDVIAD-UHFFFAOYSA-O
XLogP0.50
TPSA51.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.50
H-Bond Donors ≤ 52
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 6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 5228102) is 6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one is O=c1c2cc(F)ccc2[nH]c(=S)n1CCC[NH+]1CCOCC1.
What is the InChIKey of 6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is DKYPMUVYJDVIAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18FN3O2S/c16-11-2-3-13-12(10-11)14(20)19(15(22)17-13)5-1-4-18-6-8-21-9-7-18/h2-3,10H,1,4-9H2,(H,17,22)/p+1.
What are the key properties of 6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 324.40 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 5228102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).