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

C12H17N3S — CID 686867

IUPAC5-benzyl-1-ethyl-1,3,5-triazinane-2-thione
SMILESCCN1CN(Cc2ccccc2)CNC1=S
InChIInChI=1S/C12H17N3S/c1-2-15-10-14(9-13-12(15)16)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,13,16)
InChIKeyOXOCBHPYFBVZDH-UHFFFAOYSA-N
MW235.36 g/mol
LogP1.61
Rot. Bonds3

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

5-benzyl-1-ethyl-1,3,5-triazinane-2-thione (PubChem CID 686867) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 5-benzyl-1-ethyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-benzyl-1-ethyl-1,3,5-triazinane-2-thione
PubChem CID686867
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name5-benzyl-1-ethyl-1,3,5-triazinane-2-thione
SMILESCCN1CN(Cc2ccccc2)CNC1=S
InChIInChI=1S/C12H17N3S/c1-2-15-10-14(9-13-12(15)16)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,13,16)
InChIKeyOXOCBHPYFBVZDH-UHFFFAOYSA-N
XLogP1.61
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 51.61
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 5-benzyl-1-ethyl-1,3,5-triazinane-2-thione?
The IUPAC name of 5-benzyl-1-ethyl-1,3,5-triazinane-2-thione (CID 686867) is 5-benzyl-1-ethyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-benzyl-1-ethyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-benzyl-1-ethyl-1,3,5-triazinane-2-thione is CCN1CN(Cc2ccccc2)CNC1=S.
What is the InChIKey of 5-benzyl-1-ethyl-1,3,5-triazinane-2-thione?
The InChIKey is OXOCBHPYFBVZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-2-15-10-14(9-13-12(15)16)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,13,16).
What are the key properties of 5-benzyl-1-ethyl-1,3,5-triazinane-2-thione?
5-benzyl-1-ethyl-1,3,5-triazinane-2-thione has a molecular weight of 235.36 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-ethyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 686867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).