1,5-bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione

C13H15N3O2S — CID 951189

IUPAC1,5-bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2ccco2)CN1Cc1ccco1
InChIInChI=1S/C13H15N3O2S/c19-13-14-9-15(7-11-3-1-5-17-11)10-16(13)8-12-4-2-6-18-12/h1-6H,7-10H2,(H,14,19)
InChIKeyKNZYHFLKSJRQOB-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.98
Rot. Bonds4

About 1,5-bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione

1,5-bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione (PubChem CID 951189) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1,5-bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name1,5-bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
PubChem CID951189
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name1,5-bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2ccco2)CN1Cc1ccco1
InChIInChI=1S/C13H15N3O2S/c19-13-14-9-15(7-11-3-1-5-17-11)10-16(13)8-12-4-2-6-18-12/h1-6H,7-10H2,(H,14,19)
InChIKeyKNZYHFLKSJRQOB-UHFFFAOYSA-N
XLogP1.98
TPSA44.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,5-bis(furan-2-ylmethyl)-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 1,5-bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 1,5-bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione (CID 951189) is 1,5-bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 1,5-bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 1,5-bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione is S=C1NCN(Cc2ccco2)CN1Cc1ccco1.
What is the InChIKey of 1,5-bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione?
The InChIKey is KNZYHFLKSJRQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c19-13-14-9-15(7-11-3-1-5-17-11)10-16(13)8-12-4-2-6-18-12/h1-6H,7-10H2,(H,14,19).
What are the key properties of 1,5-bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione?
1,5-bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione has a molecular weight of 277.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 951189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).