5-benzyl-1,3,5-triazinane-2-thione

C10H13N3S — CID 674806

IUPAC5-benzyl-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2ccccc2)CN1
InChIInChI=1S/C10H13N3S/c14-10-11-7-13(8-12-10)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,11,12,14)
InChIKeySONULLPFRANLHC-UHFFFAOYSA-N
MW207.30 g/mol
LogP0.88
Rot. Bonds2

About 5-benzyl-1,3,5-triazinane-2-thione

5-benzyl-1,3,5-triazinane-2-thione (PubChem CID 674806) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 5-benzyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-benzyl-1,3,5-triazinane-2-thione
PubChem CID674806
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name5-benzyl-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2ccccc2)CN1
InChIInChI=1S/C10H13N3S/c14-10-11-7-13(8-12-10)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,11,12,14)
InChIKeySONULLPFRANLHC-UHFFFAOYSA-N
XLogP0.88
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 50.88
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 5-benzyl-1,3,5-triazinane-2-thione?
The IUPAC name of 5-benzyl-1,3,5-triazinane-2-thione (CID 674806) is 5-benzyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-benzyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-benzyl-1,3,5-triazinane-2-thione is S=C1NCN(Cc2ccccc2)CN1.
What is the InChIKey of 5-benzyl-1,3,5-triazinane-2-thione?
The InChIKey is SONULLPFRANLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c14-10-11-7-13(8-12-10)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,11,12,14).
What are the key properties of 5-benzyl-1,3,5-triazinane-2-thione?
5-benzyl-1,3,5-triazinane-2-thione has a molecular weight of 207.30 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 674806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).