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

C13H25N3S — CID 16764046

IUPAC1-butyl-5-cyclohexyl-1,3,5-triazinane-2-thione
SMILESCCCCN1CN(C2CCCCC2)CNC1=S
InChIInChI=1S/C13H25N3S/c1-2-3-9-15-11-16(10-14-13(15)17)12-7-5-4-6-8-12/h12H,2-11H2,1H3,(H,14,17)
InChIKeyAQLGDZACODEJTE-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.53
Rot. Bonds4

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

1-butyl-5-cyclohexyl-1,3,5-triazinane-2-thione (PubChem CID 16764046) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is 1-butyl-5-cyclohexyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-butyl-5-cyclohexyl-1,3,5-triazinane-2-thione
PubChem CID16764046
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name1-butyl-5-cyclohexyl-1,3,5-triazinane-2-thione
SMILESCCCCN1CN(C2CCCCC2)CNC1=S
InChIInChI=1S/C13H25N3S/c1-2-3-9-15-11-16(10-14-13(15)17)12-7-5-4-6-8-12/h12H,2-11H2,1H3,(H,14,17)
InChIKeyAQLGDZACODEJTE-UHFFFAOYSA-N
XLogP2.53
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.53
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-butyl-5-cyclohexyl-1,3,5-triazinane-2-thione?
The IUPAC name of 1-butyl-5-cyclohexyl-1,3,5-triazinane-2-thione (CID 16764046) is 1-butyl-5-cyclohexyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-butyl-5-cyclohexyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-butyl-5-cyclohexyl-1,3,5-triazinane-2-thione is CCCCN1CN(C2CCCCC2)CNC1=S.
What is the InChIKey of 1-butyl-5-cyclohexyl-1,3,5-triazinane-2-thione?
The InChIKey is AQLGDZACODEJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-2-3-9-15-11-16(10-14-13(15)17)12-7-5-4-6-8-12/h12H,2-11H2,1H3,(H,14,17).
What are the key properties of 1-butyl-5-cyclohexyl-1,3,5-triazinane-2-thione?
1-butyl-5-cyclohexyl-1,3,5-triazinane-2-thione has a molecular weight of 255.43 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-cyclohexyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 16764046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).