5-benzyl-1-(2-methylpropyl)-1,3,5-triazinane-2-thione

C14H21N3S — CID 751586

IUPAC5-benzyl-1-(2-methylpropyl)-1,3,5-triazinane-2-thione
SMILESCC(C)CN1CN(Cc2ccccc2)CNC1=S
InChIInChI=1S/C14H21N3S/c1-12(2)8-17-11-16(10-15-14(17)18)9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,15,18)
InChIKeyOTCIMHQAJPECAO-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.25
Rot. Bonds4

About 5-benzyl-1-(2-methylpropyl)-1,3,5-triazinane-2-thione

5-benzyl-1-(2-methylpropyl)-1,3,5-triazinane-2-thione (PubChem CID 751586) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 5-benzyl-1-(2-methylpropyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-benzyl-1-(2-methylpropyl)-1,3,5-triazinane-2-thione
PubChem CID751586
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name5-benzyl-1-(2-methylpropyl)-1,3,5-triazinane-2-thione
SMILESCC(C)CN1CN(Cc2ccccc2)CNC1=S
InChIInChI=1S/C14H21N3S/c1-12(2)8-17-11-16(10-15-14(17)18)9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,15,18)
InChIKeyOTCIMHQAJPECAO-UHFFFAOYSA-N
XLogP2.25
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.25
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-(2-methylpropyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-benzyl-1-(2-methylpropyl)-1,3,5-triazinane-2-thione (CID 751586) is 5-benzyl-1-(2-methylpropyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-benzyl-1-(2-methylpropyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-benzyl-1-(2-methylpropyl)-1,3,5-triazinane-2-thione is CC(C)CN1CN(Cc2ccccc2)CNC1=S.
What is the InChIKey of 5-benzyl-1-(2-methylpropyl)-1,3,5-triazinane-2-thione?
The InChIKey is OTCIMHQAJPECAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-12(2)8-17-11-16(10-15-14(17)18)9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,15,18).
What are the key properties of 5-benzyl-1-(2-methylpropyl)-1,3,5-triazinane-2-thione?
5-benzyl-1-(2-methylpropyl)-1,3,5-triazinane-2-thione has a molecular weight of 263.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(2-methylpropyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 751586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).