4-(2,4-dihydroxyphenyl)-4,6,6-trimethyl-1,3-diazinane-2-thione

C13H18N2O2S — CID 2837496

IUPAC4-(2,4-dihydroxyphenyl)-4,6,6-trimethyl-1,3-diazinane-2-thione
SMILESCC1(C)CC(C)(c2ccc(O)cc2O)NC(=S)N1
InChIInChI=1S/C13H18N2O2S/c1-12(2)7-13(3,15-11(18)14-12)9-5-4-8(16)6-10(9)17/h4-6,16-17H,7H2,1-3H3,(H2,14,15,18)
InChIKeyGNJKFQKMBUQSOJ-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.96
Rot. Bonds1

About 4-(2,4-dihydroxyphenyl)-4,6,6-trimethyl-1,3-diazinane-2-thione

4-(2,4-dihydroxyphenyl)-4,6,6-trimethyl-1,3-diazinane-2-thione (PubChem CID 2837496) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-(2,4-dihydroxyphenyl)-4,6,6-trimethyl-1,3-diazinane-2-thione.

Molecular Properties

Compound Name4-(2,4-dihydroxyphenyl)-4,6,6-trimethyl-1,3-diazinane-2-thione
PubChem CID2837496
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4-(2,4-dihydroxyphenyl)-4,6,6-trimethyl-1,3-diazinane-2-thione
SMILESCC1(C)CC(C)(c2ccc(O)cc2O)NC(=S)N1
InChIInChI=1S/C13H18N2O2S/c1-12(2)7-13(3,15-11(18)14-12)9-5-4-8(16)6-10(9)17/h4-6,16-17H,7H2,1-3H3,(H2,14,15,18)
InChIKeyGNJKFQKMBUQSOJ-UHFFFAOYSA-N
XLogP1.96
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dihydroxyphenyl)-4,6,6-trimethyl-1,3-diazinane-2-thione?
The IUPAC name of 4-(2,4-dihydroxyphenyl)-4,6,6-trimethyl-1,3-diazinane-2-thione (CID 2837496) is 4-(2,4-dihydroxyphenyl)-4,6,6-trimethyl-1,3-diazinane-2-thione.
What is the SMILES notation for 4-(2,4-dihydroxyphenyl)-4,6,6-trimethyl-1,3-diazinane-2-thione?
The canonical SMILES for 4-(2,4-dihydroxyphenyl)-4,6,6-trimethyl-1,3-diazinane-2-thione is CC1(C)CC(C)(c2ccc(O)cc2O)NC(=S)N1.
What is the InChIKey of 4-(2,4-dihydroxyphenyl)-4,6,6-trimethyl-1,3-diazinane-2-thione?
The InChIKey is GNJKFQKMBUQSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-12(2)7-13(3,15-11(18)14-12)9-5-4-8(16)6-10(9)17/h4-6,16-17H,7H2,1-3H3,(H2,14,15,18).
What are the key properties of 4-(2,4-dihydroxyphenyl)-4,6,6-trimethyl-1,3-diazinane-2-thione?
4-(2,4-dihydroxyphenyl)-4,6,6-trimethyl-1,3-diazinane-2-thione has a molecular weight of 266.37 g/mol, XLogP of 1.96, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dihydroxyphenyl)-4,6,6-trimethyl-1,3-diazinane-2-thione is sourced from PubChem (CID 2837496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).