5-cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione

C17H25N3OS — CID 950802

IUPAC5-cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione
SMILESCCOc1ccccc1N1CN(C2CCCCC2)CNC1=S
InChIInChI=1S/C17H25N3OS/c1-2-21-16-11-7-6-10-15(16)20-13-19(12-18-17(20)22)14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,18,22)
InChIKeyITSIPQHOTOMCRU-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.33
Rot. Bonds4

About 5-cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione

5-cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione (PubChem CID 950802) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 5-cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione
PubChem CID950802
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name5-cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione
SMILESCCOc1ccccc1N1CN(C2CCCCC2)CNC1=S
InChIInChI=1S/C17H25N3OS/c1-2-21-16-11-7-6-10-15(16)20-13-19(12-18-17(20)22)14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,18,22)
InChIKeyITSIPQHOTOMCRU-UHFFFAOYSA-N
XLogP3.33
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.33
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 5-cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione (CID 950802) is 5-cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione is CCOc1ccccc1N1CN(C2CCCCC2)CNC1=S.
What is the InChIKey of 5-cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione?
The InChIKey is ITSIPQHOTOMCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-2-21-16-11-7-6-10-15(16)20-13-19(12-18-17(20)22)14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,18,22).
What are the key properties of 5-cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione?
5-cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione has a molecular weight of 319.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-(2-ethoxyphenyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 950802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).