5-(3-methoxypropyl)-1,3-diphenyl-1,3,5-triazinane-2-thione

C19H23N3OS — CID 7339705

IUPAC5-(3-methoxypropyl)-1,3-diphenyl-1,3,5-triazinane-2-thione
SMILESCOCCCN1CN(c2ccccc2)C(=S)N(c2ccccc2)C1
InChIInChI=1S/C19H23N3OS/c1-23-14-8-13-20-15-21(17-9-4-2-5-10-17)19(24)22(16-20)18-11-6-3-7-12-18/h2-7,9-12H,8,13-16H2,1H3
InChIKeyVSQTVJGGBWFPJM-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.55
Rot. Bonds6

About 5-(3-methoxypropyl)-1,3-diphenyl-1,3,5-triazinane-2-thione

5-(3-methoxypropyl)-1,3-diphenyl-1,3,5-triazinane-2-thione (PubChem CID 7339705) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is 5-(3-methoxypropyl)-1,3-diphenyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(3-methoxypropyl)-1,3-diphenyl-1,3,5-triazinane-2-thione
PubChem CID7339705
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Name5-(3-methoxypropyl)-1,3-diphenyl-1,3,5-triazinane-2-thione
SMILESCOCCCN1CN(c2ccccc2)C(=S)N(c2ccccc2)C1
InChIInChI=1S/C19H23N3OS/c1-23-14-8-13-20-15-21(17-9-4-2-5-10-17)19(24)22(16-20)18-11-6-3-7-12-18/h2-7,9-12H,8,13-16H2,1H3
InChIKeyVSQTVJGGBWFPJM-UHFFFAOYSA-N
XLogP3.55
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypropyl)-1,3-diphenyl-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(3-methoxypropyl)-1,3-diphenyl-1,3,5-triazinane-2-thione (CID 7339705) is 5-(3-methoxypropyl)-1,3-diphenyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(3-methoxypropyl)-1,3-diphenyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(3-methoxypropyl)-1,3-diphenyl-1,3,5-triazinane-2-thione is COCCCN1CN(c2ccccc2)C(=S)N(c2ccccc2)C1.
What is the InChIKey of 5-(3-methoxypropyl)-1,3-diphenyl-1,3,5-triazinane-2-thione?
The InChIKey is VSQTVJGGBWFPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-23-14-8-13-20-15-21(17-9-4-2-5-10-17)19(24)22(16-20)18-11-6-3-7-12-18/h2-7,9-12H,8,13-16H2,1H3.
What are the key properties of 5-(3-methoxypropyl)-1,3-diphenyl-1,3,5-triazinane-2-thione?
5-(3-methoxypropyl)-1,3-diphenyl-1,3,5-triazinane-2-thione has a molecular weight of 341.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypropyl)-1,3-diphenyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 7339705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).