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

C18H21N3S — CID 751710

IUPAC1-benzyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(CCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C18H21N3S/c22-18-19-14-20(12-11-16-7-3-1-4-8-16)15-21(18)13-17-9-5-2-6-10-17/h1-10H,11-15H2,(H,19,22)
InChIKeyPABJGQHFHNANMW-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.84
Rot. Bonds5

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

1-benzyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione (PubChem CID 751710) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-benzyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-benzyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
PubChem CID751710
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name1-benzyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(CCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C18H21N3S/c22-18-19-14-20(12-11-16-7-3-1-4-8-16)15-21(18)13-17-9-5-2-6-10-17/h1-10H,11-15H2,(H,19,22)
InChIKeyPABJGQHFHNANMW-UHFFFAOYSA-N
XLogP2.84
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.84
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-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 1-benzyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione (CID 751710) is 1-benzyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-benzyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-benzyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione is S=C1NCN(CCc2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
The InChIKey is PABJGQHFHNANMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c22-18-19-14-20(12-11-16-7-3-1-4-8-16)15-21(18)13-17-9-5-2-6-10-17/h1-10H,11-15H2,(H,19,22).
What are the key properties of 1-benzyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione?
1-benzyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione has a molecular weight of 311.45 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(2-phenylethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 751710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).