1-benzyl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione

C16H18N4S — CID 951311

IUPAC1-benzyl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2cccnc2)CN1Cc1ccccc1
InChIInChI=1S/C16H18N4S/c21-16-18-12-19(10-15-7-4-8-17-9-15)13-20(16)11-14-5-2-1-3-6-14/h1-9H,10-13H2,(H,18,21)
InChIKeyPGUNULVOLXIAGP-UHFFFAOYSA-N
MW298.42 g/mol
LogP2.19
Rot. Bonds4

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

1-benzyl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione (PubChem CID 951311) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-benzyl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-benzyl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
PubChem CID951311
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name1-benzyl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2cccnc2)CN1Cc1ccccc1
InChIInChI=1S/C16H18N4S/c21-16-18-12-19(10-15-7-4-8-17-9-15)13-20(16)11-14-5-2-1-3-6-14/h1-9H,10-13H2,(H,18,21)
InChIKeyPGUNULVOLXIAGP-UHFFFAOYSA-N
XLogP2.19
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 1-benzyl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione (CID 951311) is 1-benzyl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-benzyl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-benzyl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione is S=C1NCN(Cc2cccnc2)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione?
The InChIKey is PGUNULVOLXIAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c21-16-18-12-19(10-15-7-4-8-17-9-15)13-20(16)11-14-5-2-1-3-6-14/h1-9H,10-13H2,(H,18,21).
What are the key properties of 1-benzyl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione?
1-benzyl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione has a molecular weight of 298.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 951311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).