6-hydroxy-4-methyl-1-phenyl-1,3-diazinane-2-thione

C11H14N2OS — CID 5342030

IUPAC6-hydroxy-4-methyl-1-phenyl-1,3-diazinane-2-thione
SMILESCC1CC(O)N(c2ccccc2)C(=S)N1
InChIInChI=1S/C11H14N2OS/c1-8-7-10(14)13(11(15)12-8)9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,12,15)
InChIKeyCHCPDPGIFZTNMX-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.48
Rot. Bonds1

About 6-hydroxy-4-methyl-1-phenyl-1,3-diazinane-2-thione

6-hydroxy-4-methyl-1-phenyl-1,3-diazinane-2-thione (PubChem CID 5342030) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 6-hydroxy-4-methyl-1-phenyl-1,3-diazinane-2-thione.

Molecular Properties

Compound Name6-hydroxy-4-methyl-1-phenyl-1,3-diazinane-2-thione
PubChem CID5342030
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name6-hydroxy-4-methyl-1-phenyl-1,3-diazinane-2-thione
SMILESCC1CC(O)N(c2ccccc2)C(=S)N1
InChIInChI=1S/C11H14N2OS/c1-8-7-10(14)13(11(15)12-8)9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,12,15)
InChIKeyCHCPDPGIFZTNMX-UHFFFAOYSA-N
XLogP1.48
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.48
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-methyl-1-phenyl-1,3-diazinane-2-thione?
The IUPAC name of 6-hydroxy-4-methyl-1-phenyl-1,3-diazinane-2-thione (CID 5342030) is 6-hydroxy-4-methyl-1-phenyl-1,3-diazinane-2-thione.
What is the SMILES notation for 6-hydroxy-4-methyl-1-phenyl-1,3-diazinane-2-thione?
The canonical SMILES for 6-hydroxy-4-methyl-1-phenyl-1,3-diazinane-2-thione is CC1CC(O)N(c2ccccc2)C(=S)N1.
What is the InChIKey of 6-hydroxy-4-methyl-1-phenyl-1,3-diazinane-2-thione?
The InChIKey is CHCPDPGIFZTNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-8-7-10(14)13(11(15)12-8)9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,12,15).
What are the key properties of 6-hydroxy-4-methyl-1-phenyl-1,3-diazinane-2-thione?
6-hydroxy-4-methyl-1-phenyl-1,3-diazinane-2-thione has a molecular weight of 222.31 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methyl-1-phenyl-1,3-diazinane-2-thione is sourced from PubChem (CID 5342030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).