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

C16H23N3S — CID 3546588

IUPAC5-benzyl-1-cyclohexyl-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2ccccc2)CN1C1CCCCC1
InChIInChI=1S/C16H23N3S/c20-16-17-12-18(11-14-7-3-1-4-8-14)13-19(16)15-9-5-2-6-10-15/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,17,20)
InChIKeyHHQAKJWUVQMZCH-UHFFFAOYSA-N
MW289.45 g/mol
LogP2.93
Rot. Bonds3

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

5-benzyl-1-cyclohexyl-1,3,5-triazinane-2-thione (PubChem CID 3546588) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 5-benzyl-1-cyclohexyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-benzyl-1-cyclohexyl-1,3,5-triazinane-2-thione
PubChem CID3546588
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name5-benzyl-1-cyclohexyl-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2ccccc2)CN1C1CCCCC1
InChIInChI=1S/C16H23N3S/c20-16-17-12-18(11-14-7-3-1-4-8-14)13-19(16)15-9-5-2-6-10-15/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,17,20)
InChIKeyHHQAKJWUVQMZCH-UHFFFAOYSA-N
XLogP2.93
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 52.93
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-cyclohexyl-1,3,5-triazinane-2-thione?
The IUPAC name of 5-benzyl-1-cyclohexyl-1,3,5-triazinane-2-thione (CID 3546588) is 5-benzyl-1-cyclohexyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-benzyl-1-cyclohexyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-benzyl-1-cyclohexyl-1,3,5-triazinane-2-thione is S=C1NCN(Cc2ccccc2)CN1C1CCCCC1.
What is the InChIKey of 5-benzyl-1-cyclohexyl-1,3,5-triazinane-2-thione?
The InChIKey is HHQAKJWUVQMZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c20-16-17-12-18(11-14-7-3-1-4-8-14)13-19(16)15-9-5-2-6-10-15/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,17,20).
What are the key properties of 5-benzyl-1-cyclohexyl-1,3,5-triazinane-2-thione?
5-benzyl-1-cyclohexyl-1,3,5-triazinane-2-thione has a molecular weight of 289.45 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-cyclohexyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 3546588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).