(4'S,6R)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione

C22H26N2O2S — CID 1139264

IUPAC(4'S,6R)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
SMILESCc1cccc([C@@H]2C[C@]3(CC(C)(C)NC(=S)N3)Oc3cc(O)cc(C)c32)c1
InChIInChI=1S/C22H26N2O2S/c1-13-6-5-7-15(8-13)17-11-22(12-21(3,4)23-20(27)24-22)26-18-10-16(25)9-14(2)19(17)18/h5-10,17,25H,11-12H2,1-4H3,(H2,23,24,27)/t17-,22+/m0/s1
InChIKeyAJDISCJAOFSJGQ-HTAPYJJXSA-N
MW382.53 g/mol
LogP4.27
Rot. Bonds1

About (4'S,6R)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione

(4'S,6R)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione (PubChem CID 1139264) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is (4'S,6R)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione.

Molecular Properties

Compound Name(4'S,6R)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
PubChem CID1139264
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name(4'S,6R)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
SMILESCc1cccc([C@@H]2C[C@]3(CC(C)(C)NC(=S)N3)Oc3cc(O)cc(C)c32)c1
InChIInChI=1S/C22H26N2O2S/c1-13-6-5-7-15(8-13)17-11-22(12-21(3,4)23-20(27)24-22)26-18-10-16(25)9-14(2)19(17)18/h5-10,17,25H,11-12H2,1-4H3,(H2,23,24,27)/t17-,22+/m0/s1
InChIKeyAJDISCJAOFSJGQ-HTAPYJJXSA-N
XLogP4.27
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4'S,6S)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
CID 1139267
7'-hydroxy-4,4,5'-trimethyl-4'-(2-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one
CID 23857787
7'-hydroxy-4,4-dimethyl-4'-(4-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one
CID 3173235
[4,4,5'-trimethyl-4'-(4-methylphenyl)-2-oxospiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate
CID 4176277
(4'S,6S)-6'-chloro-7'-hydroxy-4,4-dimethyl-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione
CID 983799
(4'S,6R)-4'-(2-chlorophenyl)-7'-hydroxy-4,4-dimethylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-one
CID 1142235
[(4'R,6R)-8'-acetyloxy-4,4-dimethyl-4'-phenyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate
CID 28838431
[6'-chloro-4'-(2-chlorophenyl)-4,4-dimethyl-2-sulfanylidenespiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] cyclopropanecarboxylate
CID 3218985
[(4'R,6S)-4,4,8'-trimethyl-2-sulfanylidene-4'-thiophen-2-ylspiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-7'-yl] acetate
CID 1134507
1-methyl-2-(3-methylphenyl)cyclopropane-1-carbonitrile
CID 116842076
[4-(3-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-(3-methylphenyl)methanone
CID 143291298
5,5-dimethyl-2-(3-methylphenyl)-1,3-oxazinane
CID 117227011

Frequently Asked Questions

What is the IUPAC name of (4'S,6R)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The IUPAC name of (4'S,6R)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione (CID 1139264) is (4'S,6R)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione.
What is the SMILES notation for (4'S,6R)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The canonical SMILES for (4'S,6R)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione is Cc1cccc([C@@H]2C[C@]3(CC(C)(C)NC(=S)N3)Oc3cc(O)cc(C)c32)c1.
What is the InChIKey of (4'S,6R)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
The InChIKey is AJDISCJAOFSJGQ-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-13-6-5-7-15(8-13)17-11-22(12-21(3,4)23-20(27)24-22)26-18-10-16(25)9-14(2)19(17)18/h5-10,17,25H,11-12H2,1-4H3,(H2,23,24,27)/t17-,22+/m0/s1.
What are the key properties of (4'S,6R)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione?
(4'S,6R)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione has a molecular weight of 382.53 g/mol, XLogP of 4.27, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S,6R)-7'-hydroxy-4,4,5'-trimethyl-4'-(3-methylphenyl)spiro[1,3-diazinane-6,2'-3,4-dihydrochromene]-2-thione is sourced from PubChem (CID 1139264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).