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

C8H11N3OS — CID 929663

IUPAC5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2ccco2)CN1
InChIInChI=1S/C8H11N3OS/c13-8-9-5-11(6-10-8)4-7-2-1-3-12-7/h1-3H,4-6H2,(H2,9,10,13)
InChIKeyNOAWRLJMECNNHP-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.47
Rot. Bonds2

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

5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione (PubChem CID 929663) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
PubChem CID929663
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
SMILESS=C1NCN(Cc2ccco2)CN1
InChIInChI=1S/C8H11N3OS/c13-8-9-5-11(6-10-8)4-7-2-1-3-12-7/h1-3H,4-6H2,(H2,9,10,13)
InChIKeyNOAWRLJMECNNHP-UHFFFAOYSA-N
XLogP0.47
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.47
H-Bond Donors ≤ 52
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-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione (CID 929663) is 5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione is S=C1NCN(Cc2ccco2)CN1.
What is the InChIKey of 5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione?
The InChIKey is NOAWRLJMECNNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c13-8-9-5-11(6-10-8)4-7-2-1-3-12-7/h1-3H,4-6H2,(H2,9,10,13).
What are the key properties of 5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione?
5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione has a molecular weight of 197.26 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethyl)-1,3,5-triazinane-2-thione is sourced from PubChem (CID 929663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).