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

C16H23N3OS — CID 944146

IUPAC5-cyclohexyl-1-(3-methoxyphenyl)-1,3,5-triazinane-2-thione
SMILESCOc1cccc(N2CN(C3CCCCC3)CNC2=S)c1
InChIInChI=1S/C16H23N3OS/c1-20-15-9-5-8-14(10-15)19-12-18(11-17-16(19)21)13-6-3-2-4-7-13/h5,8-10,13H,2-4,6-7,11-12H2,1H3,(H,17,21)
InChIKeyYQJJGXBUNWTCBP-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.94
Rot. Bonds3

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

5-cyclohexyl-1-(3-methoxyphenyl)-1,3,5-triazinane-2-thione (PubChem CID 944146) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 5-cyclohexyl-1-(3-methoxyphenyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-cyclohexyl-1-(3-methoxyphenyl)-1,3,5-triazinane-2-thione
PubChem CID944146
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name5-cyclohexyl-1-(3-methoxyphenyl)-1,3,5-triazinane-2-thione
SMILESCOc1cccc(N2CN(C3CCCCC3)CNC2=S)c1
InChIInChI=1S/C16H23N3OS/c1-20-15-9-5-8-14(10-15)19-12-18(11-17-16(19)21)13-6-3-2-4-7-13/h5,8-10,13H,2-4,6-7,11-12H2,1H3,(H,17,21)
InChIKeyYQJJGXBUNWTCBP-UHFFFAOYSA-N
XLogP2.94
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-cyclohexyl-1-(3-methoxyphenyl)-1,3,5-triazinane-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-(3-methoxyphenyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-cyclohexyl-1-(3-methoxyphenyl)-1,3,5-triazinane-2-thione (CID 944146) is 5-cyclohexyl-1-(3-methoxyphenyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-cyclohexyl-1-(3-methoxyphenyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-cyclohexyl-1-(3-methoxyphenyl)-1,3,5-triazinane-2-thione is COc1cccc(N2CN(C3CCCCC3)CNC2=S)c1.
What is the InChIKey of 5-cyclohexyl-1-(3-methoxyphenyl)-1,3,5-triazinane-2-thione?
The InChIKey is YQJJGXBUNWTCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-20-15-9-5-8-14(10-15)19-12-18(11-17-16(19)21)13-6-3-2-4-7-13/h5,8-10,13H,2-4,6-7,11-12H2,1H3,(H,17,21).
What are the key properties of 5-cyclohexyl-1-(3-methoxyphenyl)-1,3,5-triazinane-2-thione?
5-cyclohexyl-1-(3-methoxyphenyl)-1,3,5-triazinane-2-thione has a molecular weight of 305.45 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-(3-methoxyphenyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 944146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).