4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione

C7H14N2OS — CID 12597375

IUPAC4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione
SMILESCC1(C)CC(C)(O)NC(=S)N1
InChIInChI=1S/C7H14N2OS/c1-6(2)4-7(3,10)9-5(11)8-6/h10H,4H2,1-3H3,(H2,8,9,11)
InChIKeyOGBUNJMRJSAACJ-UHFFFAOYSA-N
MW174.27 g/mol
LogP0.34
Rot. Bonds

About 4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione

4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione (PubChem CID 12597375) has the molecular formula C7H14N2OS and a molecular weight of 174.27 g/mol. Its IUPAC name is 4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione.

Molecular Properties

Compound Name4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione
PubChem CID12597375
Molecular FormulaC7H14N2OS
Molecular Weight174.27 g/mol
Exact Mass174.08
IUPAC Name4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione
SMILESCC1(C)CC(C)(O)NC(=S)N1
InChIInChI=1S/C7H14N2OS/c1-6(2)4-7(3,10)9-5(11)8-6/h10H,4H2,1-3H3,(H2,8,9,11)
InChIKeyOGBUNJMRJSAACJ-UHFFFAOYSA-N
XLogP0.34
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 50.34
H-Bond Donors ≤ 53
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 4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione?
The IUPAC name of 4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione (CID 12597375) is 4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione.
What is the SMILES notation for 4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione?
The canonical SMILES for 4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione is CC1(C)CC(C)(O)NC(=S)N1.
What is the InChIKey of 4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione?
The InChIKey is OGBUNJMRJSAACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2OS/c1-6(2)4-7(3,10)9-5(11)8-6/h10H,4H2,1-3H3,(H2,8,9,11).
What are the key properties of 4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione?
4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione has a molecular weight of 174.27 g/mol, XLogP of 0.34, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione is sourced from PubChem (CID 12597375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).