3-(morpholin-4-ium-4-ylmethylidene)-5-phenylfuran-2-thione

C15H16NO2S+ — CID 3383049

IUPAC3-(morpholin-4-ium-4-ylmethylidene)-5-phenylfuran-2-thione
SMILESS=C1OC(c2ccccc2)=CC1=C[NH+]1CCOCC1
InChIInChI=1S/C15H15NO2S/c19-15-13(11-16-6-8-17-9-7-16)10-14(18-15)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2/p+1
InChIKeyREVAYQWCWRHUCT-UHFFFAOYSA-O
MW274.37 g/mol
LogP1.18
Rot. Bonds2

About 3-(morpholin-4-ium-4-ylmethylidene)-5-phenylfuran-2-thione

3-(morpholin-4-ium-4-ylmethylidene)-5-phenylfuran-2-thione (PubChem CID 3383049) has the molecular formula C15H16NO2S+ and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-(morpholin-4-ium-4-ylmethylidene)-5-phenylfuran-2-thione.

Molecular Properties

Compound Name3-(morpholin-4-ium-4-ylmethylidene)-5-phenylfuran-2-thione
PubChem CID3383049
Molecular FormulaC15H16NO2S+
Molecular Weight274.37 g/mol
Exact Mass274.09
IUPAC Name3-(morpholin-4-ium-4-ylmethylidene)-5-phenylfuran-2-thione
SMILESS=C1OC(c2ccccc2)=CC1=C[NH+]1CCOCC1
InChIInChI=1S/C15H15NO2S/c19-15-13(11-16-6-8-17-9-7-16)10-14(18-15)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2/p+1
InChIKeyREVAYQWCWRHUCT-UHFFFAOYSA-O
XLogP1.18
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-(furan-2-ylmethylidene)-5-phenylfuran-2-thione
CID 10706116
(3E)-3-(dimethylaminomethylidene)-5-(4-methylphenyl)furan-2-thione
CID 171393744
(3Z)-3-[[4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]methylidene]-5-phenylfuran-2-one
CID 11984182
(3Z)-3-[(2-hydroxyphenyl)methylidene]-5-phenylfuran-2-one
CID 6272528
(3E)-3-(furan-2-ylmethylidene)-5-(4-methoxyphenyl)furan-2-thione
CID 10779410
(3E)-3-(dimethylaminomethylidene)-5-phenylfuran-2-one
CID 762462
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]-4-oxo-2,6-diphenyl-1,4lambda5-oxaphosphinin-4-amine
CID 2308626
3-benzylidene-5-phenylfuran
CID 169094346
(3E)-3-benzylidene-5-phenylfuran
CID 175928985
(4Z)-4-benzylidene-6-phenylpyran-2-one
CID 134105973
4-(2-phenylquinazolin-4-yl)morpholin-4-ium
CID 4598803
(3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one
CID 11091173

Frequently Asked Questions

What is the IUPAC name of 3-(morpholin-4-ium-4-ylmethylidene)-5-phenylfuran-2-thione?
The IUPAC name of 3-(morpholin-4-ium-4-ylmethylidene)-5-phenylfuran-2-thione (CID 3383049) is 3-(morpholin-4-ium-4-ylmethylidene)-5-phenylfuran-2-thione.
What is the SMILES notation for 3-(morpholin-4-ium-4-ylmethylidene)-5-phenylfuran-2-thione?
The canonical SMILES for 3-(morpholin-4-ium-4-ylmethylidene)-5-phenylfuran-2-thione is S=C1OC(c2ccccc2)=CC1=C[NH+]1CCOCC1.
What is the InChIKey of 3-(morpholin-4-ium-4-ylmethylidene)-5-phenylfuran-2-thione?
The InChIKey is REVAYQWCWRHUCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15NO2S/c19-15-13(11-16-6-8-17-9-7-16)10-14(18-15)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2/p+1.
What are the key properties of 3-(morpholin-4-ium-4-ylmethylidene)-5-phenylfuran-2-thione?
3-(morpholin-4-ium-4-ylmethylidene)-5-phenylfuran-2-thione has a molecular weight of 274.37 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(morpholin-4-ium-4-ylmethylidene)-5-phenylfuran-2-thione is sourced from PubChem (CID 3383049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).