4'-(2-fluorophenyl)-7',8'-dihydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione

C20H21FN2O3S — CID 3146254

IUPAC4'-(2-fluorophenyl)-7',8'-dihydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
SMILESCC1(C)CC2(CC(c3ccccc3F)c3ccc(O)c(O)c3O2)NC(=S)N1
InChIInChI=1S/C20H21FN2O3S/c1-19(2)10-20(23-18(27)22-19)9-13(11-5-3-4-6-14(11)21)12-7-8-15(24)16(25)17(12)26-20/h3-8,13,24-25H,9-10H2,1-2H3,(H2,22,23,27)
InChIKeyLEGCCBSEPHWKRY-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.49
Rot. Bonds1

About 4'-(2-fluorophenyl)-7',8'-dihydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione

4'-(2-fluorophenyl)-7',8'-dihydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione (PubChem CID 3146254) has the molecular formula C20H21FN2O3S and a molecular weight of 388.46 g/mol. Its IUPAC name is 4'-(2-fluorophenyl)-7',8'-dihydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione.

Molecular Properties

Compound Name4'-(2-fluorophenyl)-7',8'-dihydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
PubChem CID3146254
Molecular FormulaC20H21FN2O3S
Molecular Weight388.46 g/mol
Exact Mass388.13
IUPAC Name4'-(2-fluorophenyl)-7',8'-dihydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
SMILESCC1(C)CC2(CC(c3ccccc3F)c3ccc(O)c(O)c3O2)NC(=S)N1
InChIInChI=1S/C20H21FN2O3S/c1-19(2)10-20(23-18(27)22-19)9-13(11-5-3-4-6-14(11)21)12-7-8-15(24)16(25)17(12)26-20/h3-8,13,24-25H,9-10H2,1-2H3,(H2,22,23,27)
InChIKeyLEGCCBSEPHWKRY-UHFFFAOYSA-N
XLogP3.49
TPSA73.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4'-(2-fluorophenyl)-7',8'-dihydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The IUPAC name of 4'-(2-fluorophenyl)-7',8'-dihydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione (CID 3146254) is 4'-(2-fluorophenyl)-7',8'-dihydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione.
What is the SMILES notation for 4'-(2-fluorophenyl)-7',8'-dihydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The canonical SMILES for 4'-(2-fluorophenyl)-7',8'-dihydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione is CC1(C)CC2(CC(c3ccccc3F)c3ccc(O)c(O)c3O2)NC(=S)N1.
What is the InChIKey of 4'-(2-fluorophenyl)-7',8'-dihydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The InChIKey is LEGCCBSEPHWKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3S/c1-19(2)10-20(23-18(27)22-19)9-13(11-5-3-4-6-14(11)21)12-7-8-15(24)16(25)17(12)26-20/h3-8,13,24-25H,9-10H2,1-2H3,(H2,22,23,27).
What are the key properties of 4'-(2-fluorophenyl)-7',8'-dihydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
4'-(2-fluorophenyl)-7',8'-dihydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione has a molecular weight of 388.46 g/mol, XLogP of 3.49, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(2-fluorophenyl)-7',8'-dihydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione is sourced from PubChem (CID 3146254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).