5-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione

C18H25N3S — CID 929624

IUPAC5-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
SMILESCc1ccc(N2CN(CCC3=CCCCC3)CNC2=S)cc1
InChIInChI=1S/C18H25N3S/c1-15-7-9-17(10-8-15)21-14-20(13-19-18(21)22)12-11-16-5-3-2-4-6-16/h5,7-10H,2-4,6,11-14H2,1H3,(H,19,22)
InChIKeyAIARMSZYEHULPA-UHFFFAOYSA-N
MW315.49 g/mol
LogP3.80
Rot. Bonds4

About 5-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione

5-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione (PubChem CID 929624) has the molecular formula C18H25N3S and a molecular weight of 315.49 g/mol. Its IUPAC name is 5-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
PubChem CID929624
Molecular FormulaC18H25N3S
Molecular Weight315.49 g/mol
Exact Mass315.18
IUPAC Name5-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
SMILESCc1ccc(N2CN(CCC3=CCCCC3)CNC2=S)cc1
InChIInChI=1S/C18H25N3S/c1-15-7-9-17(10-8-15)21-14-20(13-19-18(21)22)12-11-16-5-3-2-4-6-16/h5,7-10H,2-4,6,11-14H2,1H3,(H,19,22)
InChIKeyAIARMSZYEHULPA-UHFFFAOYSA-N
XLogP3.80
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione (CID 929624) is 5-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione is Cc1ccc(N2CN(CCC3=CCCCC3)CNC2=S)cc1.
What is the InChIKey of 5-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione?
The InChIKey is AIARMSZYEHULPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S/c1-15-7-9-17(10-8-15)21-14-20(13-19-18(21)22)12-11-16-5-3-2-4-6-16/h5,7-10H,2-4,6,11-14H2,1H3,(H,19,22).
What are the key properties of 5-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione?
5-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione has a molecular weight of 315.49 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 929624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).