4'-(4-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione

C21H23FN2O2S — CID 3171507

IUPAC4'-(4-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
SMILESCc1cc(O)cc2c1C(c1ccc(F)cc1)CC1(CC(C)(C)NC(=S)N1)O2
InChIInChI=1S/C21H23FN2O2S/c1-12-8-15(25)9-17-18(12)16(13-4-6-14(22)7-5-13)10-21(26-17)11-20(2,3)23-19(27)24-21/h4-9,16,25H,10-11H2,1-3H3,(H2,23,24,27)
InChIKeyYEAWPNXMKIQDLX-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.10
Rot. Bonds1

About 4'-(4-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione

4'-(4-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione (PubChem CID 3171507) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is 4'-(4-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione.

Molecular Properties

Compound Name4'-(4-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
PubChem CID3171507
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC Name4'-(4-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
SMILESCc1cc(O)cc2c1C(c1ccc(F)cc1)CC1(CC(C)(C)NC(=S)N1)O2
InChIInChI=1S/C21H23FN2O2S/c1-12-8-15(25)9-17-18(12)16(13-4-6-14(22)7-5-13)10-21(26-17)11-20(2,3)23-19(27)24-21/h4-9,16,25H,10-11H2,1-3H3,(H2,23,24,27)
InChIKeyYEAWPNXMKIQDLX-UHFFFAOYSA-N
XLogP4.10
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.10
H-Bond Donors ≤ 53
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 4'-(4-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The IUPAC name of 4'-(4-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione (CID 3171507) is 4'-(4-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione.
What is the SMILES notation for 4'-(4-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The canonical SMILES for 4'-(4-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione is Cc1cc(O)cc2c1C(c1ccc(F)cc1)CC1(CC(C)(C)NC(=S)N1)O2.
What is the InChIKey of 4'-(4-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The InChIKey is YEAWPNXMKIQDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2S/c1-12-8-15(25)9-17-18(12)16(13-4-6-14(22)7-5-13)10-21(26-17)11-20(2,3)23-19(27)24-21/h4-9,16,25H,10-11H2,1-3H3,(H2,23,24,27).
What are the key properties of 4'-(4-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
4'-(4-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione has a molecular weight of 386.49 g/mol, XLogP of 4.10, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-fluorophenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione is sourced from PubChem (CID 3171507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).