6-hydroxy-4,4,6-trimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinane-2-thione

C15H19F3N2OS — CID 42650045

IUPAC6-hydroxy-4,4,6-trimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinane-2-thione
SMILESCC1(C)CC(C)(O)N(Cc2cccc(C(F)(F)F)c2)C(=S)N1
InChIInChI=1S/C15H19F3N2OS/c1-13(2)9-14(3,21)20(12(22)19-13)8-10-5-4-6-11(7-10)15(16,17)18/h4-7,21H,8-9H2,1-3H3,(H,19,22)
InChIKeyBCAWDHVYZQBERM-UHFFFAOYSA-N
MW332.39 g/mol
LogP3.27
Rot. Bonds2

About 6-hydroxy-4,4,6-trimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinane-2-thione

6-hydroxy-4,4,6-trimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinane-2-thione (PubChem CID 42650045) has the molecular formula C15H19F3N2OS and a molecular weight of 332.39 g/mol. Its IUPAC name is 6-hydroxy-4,4,6-trimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinane-2-thione.

Molecular Properties

Compound Name6-hydroxy-4,4,6-trimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinane-2-thione
PubChem CID42650045
Molecular FormulaC15H19F3N2OS
Molecular Weight332.39 g/mol
Exact Mass332.12
IUPAC Name6-hydroxy-4,4,6-trimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinane-2-thione
SMILESCC1(C)CC(C)(O)N(Cc2cccc(C(F)(F)F)c2)C(=S)N1
InChIInChI=1S/C15H19F3N2OS/c1-13(2)9-14(3,21)20(12(22)19-13)8-10-5-4-6-11(7-10)15(16,17)18/h4-7,21H,8-9H2,1-3H3,(H,19,22)
InChIKeyBCAWDHVYZQBERM-UHFFFAOYSA-N
XLogP3.27
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-hydroxy-4,4,6-trimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinane-2-thione?
The IUPAC name of 6-hydroxy-4,4,6-trimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinane-2-thione (CID 42650045) is 6-hydroxy-4,4,6-trimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinane-2-thione.
What is the SMILES notation for 6-hydroxy-4,4,6-trimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinane-2-thione?
The canonical SMILES for 6-hydroxy-4,4,6-trimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinane-2-thione is CC1(C)CC(C)(O)N(Cc2cccc(C(F)(F)F)c2)C(=S)N1.
What is the InChIKey of 6-hydroxy-4,4,6-trimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinane-2-thione?
The InChIKey is BCAWDHVYZQBERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2OS/c1-13(2)9-14(3,21)20(12(22)19-13)8-10-5-4-6-11(7-10)15(16,17)18/h4-7,21H,8-9H2,1-3H3,(H,19,22).
What are the key properties of 6-hydroxy-4,4,6-trimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinane-2-thione?
6-hydroxy-4,4,6-trimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinane-2-thione has a molecular weight of 332.39 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4,4,6-trimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinane-2-thione is sourced from PubChem (CID 42650045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).