7'-hydroxy-4,4-dimethyl-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-2-thione

C20H22N2O2S — CID 4539271

IUPAC7'-hydroxy-4,4-dimethyl-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-2-thione
SMILESCC1(C)CC2(CC(c3ccccc3)Oc3cc(O)ccc32)NC(=S)N1
InChIInChI=1S/C20H22N2O2S/c1-19(2)12-20(22-18(25)21-19)11-17(13-6-4-3-5-7-13)24-16-10-14(23)8-9-15(16)20/h3-10,17,23H,11-12H2,1-2H3,(H2,21,22,25)
InChIKeyLRBROLUCYAUOSF-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.76
Rot. Bonds1

About 7'-hydroxy-4,4-dimethyl-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-2-thione

7'-hydroxy-4,4-dimethyl-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-2-thione (PubChem CID 4539271) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 7'-hydroxy-4,4-dimethyl-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-2-thione.

Molecular Properties

Compound Name7'-hydroxy-4,4-dimethyl-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-2-thione
PubChem CID4539271
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name7'-hydroxy-4,4-dimethyl-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-2-thione
SMILESCC1(C)CC2(CC(c3ccccc3)Oc3cc(O)ccc32)NC(=S)N1
InChIInChI=1S/C20H22N2O2S/c1-19(2)12-20(22-18(25)21-19)11-17(13-6-4-3-5-7-13)24-16-10-14(23)8-9-15(16)20/h3-10,17,23H,11-12H2,1-2H3,(H2,21,22,25)
InChIKeyLRBROLUCYAUOSF-UHFFFAOYSA-N
XLogP3.76
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.76
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 7'-hydroxy-4,4-dimethyl-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-2-thione?
The IUPAC name of 7'-hydroxy-4,4-dimethyl-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-2-thione (CID 4539271) is 7'-hydroxy-4,4-dimethyl-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-2-thione.
What is the SMILES notation for 7'-hydroxy-4,4-dimethyl-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-2-thione?
The canonical SMILES for 7'-hydroxy-4,4-dimethyl-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-2-thione is CC1(C)CC2(CC(c3ccccc3)Oc3cc(O)ccc32)NC(=S)N1.
What is the InChIKey of 7'-hydroxy-4,4-dimethyl-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-2-thione?
The InChIKey is LRBROLUCYAUOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-19(2)12-20(22-18(25)21-19)11-17(13-6-4-3-5-7-13)24-16-10-14(23)8-9-15(16)20/h3-10,17,23H,11-12H2,1-2H3,(H2,21,22,25).
What are the key properties of 7'-hydroxy-4,4-dimethyl-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-2-thione?
7'-hydroxy-4,4-dimethyl-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-2-thione has a molecular weight of 354.48 g/mol, XLogP of 3.76, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-hydroxy-4,4-dimethyl-2'-phenylspiro[1,3-diazinane-6,4'-2,3-dihydrochromene]-2-thione is sourced from PubChem (CID 4539271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).