5-tert-butyl-1,3,5-triazinane-2-thione

C7H15N3S — CID 2806856

IUPAC5-tert-butyl-1,3,5-triazinane-2-thione
SMILESCC(C)(C)N1CNC(=S)NC1
InChIInChI=1S/C7H15N3S/c1-7(2,3)10-4-8-6(11)9-5-10/h4-5H2,1-3H3,(H2,8,9,11)
InChIKeyKFHMIFDHPDEVCW-UHFFFAOYSA-N
MW173.28 g/mol
LogP0.48
Rot. Bonds

About 5-tert-butyl-1,3,5-triazinane-2-thione

5-tert-butyl-1,3,5-triazinane-2-thione (PubChem CID 2806856) has the molecular formula C7H15N3S and a molecular weight of 173.28 g/mol. Its IUPAC name is 5-tert-butyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-tert-butyl-1,3,5-triazinane-2-thione
PubChem CID2806856
Molecular FormulaC7H15N3S
Molecular Weight173.28 g/mol
Exact Mass173.10
IUPAC Name5-tert-butyl-1,3,5-triazinane-2-thione
SMILESCC(C)(C)N1CNC(=S)NC1
InChIInChI=1S/C7H15N3S/c1-7(2,3)10-4-8-6(11)9-5-10/h4-5H2,1-3H3,(H2,8,9,11)
InChIKeyKFHMIFDHPDEVCW-UHFFFAOYSA-N
XLogP0.48
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 50.48
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 5-tert-butyl-1,3,5-triazinane-2-thione?
The IUPAC name of 5-tert-butyl-1,3,5-triazinane-2-thione (CID 2806856) is 5-tert-butyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-tert-butyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-tert-butyl-1,3,5-triazinane-2-thione is CC(C)(C)N1CNC(=S)NC1.
What is the InChIKey of 5-tert-butyl-1,3,5-triazinane-2-thione?
The InChIKey is KFHMIFDHPDEVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3S/c1-7(2,3)10-4-8-6(11)9-5-10/h4-5H2,1-3H3,(H2,8,9,11).
What are the key properties of 5-tert-butyl-1,3,5-triazinane-2-thione?
5-tert-butyl-1,3,5-triazinane-2-thione has a molecular weight of 173.28 g/mol, XLogP of 0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 2806856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).