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

C22H26N2O3S — CID 3171508

IUPAC7'-hydroxy-4'-(4-methoxyphenyl)-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
SMILESCOc1ccc(C2CC3(CC(C)(C)NC(=S)N3)Oc3cc(O)cc(C)c32)cc1
InChIInChI=1S/C22H26N2O3S/c1-13-9-15(25)10-18-19(13)17(14-5-7-16(26-4)8-6-14)11-22(27-18)12-21(2,3)23-20(28)24-22/h5-10,17,25H,11-12H2,1-4H3,(H2,23,24,28)
InChIKeyYKCPJOFNMLHJSR-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.97
Rot. Bonds2

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

7'-hydroxy-4'-(4-methoxyphenyl)-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione (PubChem CID 3171508) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 7'-hydroxy-4'-(4-methoxyphenyl)-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione.

Molecular Properties

Compound Name7'-hydroxy-4'-(4-methoxyphenyl)-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
PubChem CID3171508
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name7'-hydroxy-4'-(4-methoxyphenyl)-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
SMILESCOc1ccc(C2CC3(CC(C)(C)NC(=S)N3)Oc3cc(O)cc(C)c32)cc1
InChIInChI=1S/C22H26N2O3S/c1-13-9-15(25)10-18-19(13)17(14-5-7-16(26-4)8-6-14)11-22(27-18)12-21(2,3)23-20(28)24-22/h5-10,17,25H,11-12H2,1-4H3,(H2,23,24,28)
InChIKeyYKCPJOFNMLHJSR-UHFFFAOYSA-N
XLogP3.97
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.97
H-Bond Donors ≤ 53
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 7'-hydroxy-4'-(4-methoxyphenyl)-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The IUPAC name of 7'-hydroxy-4'-(4-methoxyphenyl)-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione (CID 3171508) is 7'-hydroxy-4'-(4-methoxyphenyl)-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione.
What is the SMILES notation for 7'-hydroxy-4'-(4-methoxyphenyl)-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The canonical SMILES for 7'-hydroxy-4'-(4-methoxyphenyl)-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione is COc1ccc(C2CC3(CC(C)(C)NC(=S)N3)Oc3cc(O)cc(C)c32)cc1.
What is the InChIKey of 7'-hydroxy-4'-(4-methoxyphenyl)-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The InChIKey is YKCPJOFNMLHJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-13-9-15(25)10-18-19(13)17(14-5-7-16(26-4)8-6-14)11-22(27-18)12-21(2,3)23-20(28)24-22/h5-10,17,25H,11-12H2,1-4H3,(H2,23,24,28).
What are the key properties of 7'-hydroxy-4'-(4-methoxyphenyl)-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
7'-hydroxy-4'-(4-methoxyphenyl)-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione has a molecular weight of 398.53 g/mol, XLogP of 3.97, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-hydroxy-4'-(4-methoxyphenyl)-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione is sourced from PubChem (CID 3171508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).