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

C14H19FN2OS — CID 3115086

IUPAC1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione
SMILESCC1(C)CC(C)(O)N(Cc2ccc(F)cc2)C(=S)N1
InChIInChI=1S/C14H19FN2OS/c1-13(2)9-14(3,18)17(12(19)16-13)8-10-4-6-11(15)7-5-10/h4-7,18H,8-9H2,1-3H3,(H,16,19)
InChIKeyTVGFGLHPNWNLHL-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.39
Rot. Bonds2

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

1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione (PubChem CID 3115086) has the molecular formula C14H19FN2OS and a molecular weight of 282.38 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione
PubChem CID3115086
Molecular FormulaC14H19FN2OS
Molecular Weight282.38 g/mol
Exact Mass282.12
IUPAC Name1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione
SMILESCC1(C)CC(C)(O)N(Cc2ccc(F)cc2)C(=S)N1
InChIInChI=1S/C14H19FN2OS/c1-13(2)9-14(3,18)17(12(19)16-13)8-10-4-6-11(15)7-5-10/h4-7,18H,8-9H2,1-3H3,(H,16,19)
InChIKeyTVGFGLHPNWNLHL-UHFFFAOYSA-N
XLogP2.39
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.39
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 1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione (CID 3115086) is 1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione is CC1(C)CC(C)(O)N(Cc2ccc(F)cc2)C(=S)N1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione?
The InChIKey is TVGFGLHPNWNLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2OS/c1-13(2)9-14(3,18)17(12(19)16-13)8-10-4-6-11(15)7-5-10/h4-7,18H,8-9H2,1-3H3,(H,16,19).
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione?
1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione has a molecular weight of 282.38 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione is sourced from PubChem (CID 3115086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).