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

C23H28N2O4S — CID 4032138

IUPAC4'-(3,4-dimethoxyphenyl)-7'-hydroxy-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)cc1OC
InChIInChI=1S/C23H28N2O4S/c1-13-8-15(26)10-19-20(13)16(14-6-7-17(27-4)18(9-14)28-5)11-23(29-19)12-22(2,3)24-21(30)25-23/h6-10,16,26H,11-12H2,1-5H3,(H2,24,25,30)
InChIKeyBTCOZNHGOKWHSS-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.97
Rot. Bonds3

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

4'-(3,4-dimethoxyphenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione (PubChem CID 4032138) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 4'-(3,4-dimethoxyphenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione.

Molecular Properties

Compound Name4'-(3,4-dimethoxyphenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
PubChem CID4032138
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name4'-(3,4-dimethoxyphenyl)-7'-hydroxy-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)cc1OC
InChIInChI=1S/C23H28N2O4S/c1-13-8-15(26)10-19-20(13)16(14-6-7-17(27-4)18(9-14)28-5)11-23(29-19)12-22(2,3)24-21(30)25-23/h6-10,16,26H,11-12H2,1-5H3,(H2,24,25,30)
InChIKeyBTCOZNHGOKWHSS-UHFFFAOYSA-N
XLogP3.97
TPSA71.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'-(3,4-dimethoxyphenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The IUPAC name of 4'-(3,4-dimethoxyphenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione (CID 4032138) is 4'-(3,4-dimethoxyphenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione.
What is the SMILES notation for 4'-(3,4-dimethoxyphenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The canonical SMILES for 4'-(3,4-dimethoxyphenyl)-7'-hydroxy-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)cc1OC.
What is the InChIKey of 4'-(3,4-dimethoxyphenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The InChIKey is BTCOZNHGOKWHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-13-8-15(26)10-19-20(13)16(14-6-7-17(27-4)18(9-14)28-5)11-23(29-19)12-22(2,3)24-21(30)25-23/h6-10,16,26H,11-12H2,1-5H3,(H2,24,25,30).
What are the key properties of 4'-(3,4-dimethoxyphenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
4'-(3,4-dimethoxyphenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione has a molecular weight of 428.55 g/mol, XLogP of 3.97, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(3,4-dimethoxyphenyl)-7'-hydroxy-4,4,5'-trimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione is sourced from PubChem (CID 4032138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).