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

C11H21N3S — CID 4670838

IUPAC1-cyclohexyl-5-ethyl-1,3,5-triazinane-2-thione
SMILESCCN1CNC(=S)N(C2CCCCC2)C1
InChIInChI=1S/C11H21N3S/c1-2-13-8-12-11(15)14(9-13)10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H,12,15)
InChIKeySPEJPBUYIQEWTD-UHFFFAOYSA-N
MW227.38 g/mol
LogP1.75
Rot. Bonds2

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

1-cyclohexyl-5-ethyl-1,3,5-triazinane-2-thione (PubChem CID 4670838) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 1-cyclohexyl-5-ethyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1-cyclohexyl-5-ethyl-1,3,5-triazinane-2-thione
PubChem CID4670838
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name1-cyclohexyl-5-ethyl-1,3,5-triazinane-2-thione
SMILESCCN1CNC(=S)N(C2CCCCC2)C1
InChIInChI=1S/C11H21N3S/c1-2-13-8-12-11(15)14(9-13)10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H,12,15)
InChIKeySPEJPBUYIQEWTD-UHFFFAOYSA-N
XLogP1.75
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 51.75
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-cyclohexyl-5-ethyl-1,3,5-triazinane-2-thione?
The IUPAC name of 1-cyclohexyl-5-ethyl-1,3,5-triazinane-2-thione (CID 4670838) is 1-cyclohexyl-5-ethyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1-cyclohexyl-5-ethyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 1-cyclohexyl-5-ethyl-1,3,5-triazinane-2-thione is CCN1CNC(=S)N(C2CCCCC2)C1.
What is the InChIKey of 1-cyclohexyl-5-ethyl-1,3,5-triazinane-2-thione?
The InChIKey is SPEJPBUYIQEWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-2-13-8-12-11(15)14(9-13)10-6-4-3-5-7-10/h10H,2-9H2,1H3,(H,12,15).
What are the key properties of 1-cyclohexyl-5-ethyl-1,3,5-triazinane-2-thione?
1-cyclohexyl-5-ethyl-1,3,5-triazinane-2-thione has a molecular weight of 227.38 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-ethyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 4670838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).