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

C13H19N3S — CID 751730

IUPAC1-benzyl-5-propyl-1,3,5-triazinane-2-thione
SMILESCCCN1CNC(=S)N(Cc2ccccc2)C1
InChIInChI=1S/C13H19N3S/c1-2-8-15-10-14-13(17)16(11-15)9-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,14,17)
InChIKeyKLKUNAPCWMIACG-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.00
Rot. Bonds4

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

1-benzyl-5-propyl-1,3,5-triazinane-2-thione (PubChem CID 751730) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-benzyl-5-propyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-benzyl-5-propyl-1,3,5-triazinane-2-thione
PubChem CID751730
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name1-benzyl-5-propyl-1,3,5-triazinane-2-thione
SMILESCCCN1CNC(=S)N(Cc2ccccc2)C1
InChIInChI=1S/C13H19N3S/c1-2-8-15-10-14-13(17)16(11-15)9-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,14,17)
InChIKeyKLKUNAPCWMIACG-UHFFFAOYSA-N
XLogP2.00
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.00
H-Bond Donors ≤ 51
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-benzyl-5-propyl-1,3,5-triazinane-2-thione?
The IUPAC name of 1-benzyl-5-propyl-1,3,5-triazinane-2-thione (CID 751730) is 1-benzyl-5-propyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-benzyl-5-propyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-benzyl-5-propyl-1,3,5-triazinane-2-thione is CCCN1CNC(=S)N(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-5-propyl-1,3,5-triazinane-2-thione?
The InChIKey is KLKUNAPCWMIACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c1-2-8-15-10-14-13(17)16(11-15)9-12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,14,17).
What are the key properties of 1-benzyl-5-propyl-1,3,5-triazinane-2-thione?
1-benzyl-5-propyl-1,3,5-triazinane-2-thione has a molecular weight of 249.38 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-propyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 751730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).