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

C21H24N2O3S — CID 3793020

IUPAC7'-hydroxy-4'-(3-methoxyphenyl)-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
SMILESCOc1cccc(C2CC3(CC(C)(C)NC(=S)N3)Oc3cc(O)ccc32)c1
InChIInChI=1S/C21H24N2O3S/c1-20(2)12-21(23-19(27)22-20)11-17(13-5-4-6-15(9-13)25-3)16-8-7-14(24)10-18(16)26-21/h4-10,17,24H,11-12H2,1-3H3,(H2,22,23,27)
InChIKeyLASHFXHNECDROM-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.66
Rot. Bonds2

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

7'-hydroxy-4'-(3-methoxyphenyl)-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione (PubChem CID 3793020) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 7'-hydroxy-4'-(3-methoxyphenyl)-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione.

Molecular Properties

Compound Name7'-hydroxy-4'-(3-methoxyphenyl)-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
PubChem CID3793020
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name7'-hydroxy-4'-(3-methoxyphenyl)-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
SMILESCOc1cccc(C2CC3(CC(C)(C)NC(=S)N3)Oc3cc(O)ccc32)c1
InChIInChI=1S/C21H24N2O3S/c1-20(2)12-21(23-19(27)22-20)11-17(13-5-4-6-15(9-13)25-3)16-8-7-14(24)10-18(16)26-21/h4-10,17,24H,11-12H2,1-3H3,(H2,22,23,27)
InChIKeyLASHFXHNECDROM-UHFFFAOYSA-N
XLogP3.66
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.66
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'-(3-methoxyphenyl)-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The IUPAC name of 7'-hydroxy-4'-(3-methoxyphenyl)-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione (CID 3793020) is 7'-hydroxy-4'-(3-methoxyphenyl)-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione.
What is the SMILES notation for 7'-hydroxy-4'-(3-methoxyphenyl)-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The canonical SMILES for 7'-hydroxy-4'-(3-methoxyphenyl)-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione is COc1cccc(C2CC3(CC(C)(C)NC(=S)N3)Oc3cc(O)ccc32)c1.
What is the InChIKey of 7'-hydroxy-4'-(3-methoxyphenyl)-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The InChIKey is LASHFXHNECDROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-20(2)12-21(23-19(27)22-20)11-17(13-5-4-6-15(9-13)25-3)16-8-7-14(24)10-18(16)26-21/h4-10,17,24H,11-12H2,1-3H3,(H2,22,23,27).
What are the key properties of 7'-hydroxy-4'-(3-methoxyphenyl)-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
7'-hydroxy-4'-(3-methoxyphenyl)-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione has a molecular weight of 384.50 g/mol, XLogP of 3.66, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-hydroxy-4'-(3-methoxyphenyl)-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione is sourced from PubChem (CID 3793020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).