5-(furan-2-ylmethylamino)-2H-1,2,4-triazine-3-thione

C8H8N4OS — CID 23412220

IUPAC5-(furan-2-ylmethylamino)-2H-1,2,4-triazine-3-thione
SMILESS=c1nc(NCc2ccco2)cn[nH]1
InChIInChI=1S/C8H8N4OS/c14-8-11-7(5-10-12-8)9-4-6-2-1-3-13-6/h1-3,5H,4H2,(H2,9,11,12,14)
InChIKeyGZBPJVFENCFSPB-UHFFFAOYSA-N
MW208.25 g/mol
LogP1.74
Rot. Bonds3

About 5-(furan-2-ylmethylamino)-2H-1,2,4-triazine-3-thione

5-(furan-2-ylmethylamino)-2H-1,2,4-triazine-3-thione (PubChem CID 23412220) has the molecular formula C8H8N4OS and a molecular weight of 208.25 g/mol. Its IUPAC name is 5-(furan-2-ylmethylamino)-2H-1,2,4-triazine-3-thione.

Molecular Properties

Compound Name5-(furan-2-ylmethylamino)-2H-1,2,4-triazine-3-thione
PubChem CID23412220
Molecular FormulaC8H8N4OS
Molecular Weight208.25 g/mol
Exact Mass208.04
IUPAC Name5-(furan-2-ylmethylamino)-2H-1,2,4-triazine-3-thione
SMILESS=c1nc(NCc2ccco2)cn[nH]1
InChIInChI=1S/C8H8N4OS/c14-8-11-7(5-10-12-8)9-4-6-2-1-3-13-6/h1-3,5H,4H2,(H2,9,11,12,14)
InChIKeyGZBPJVFENCFSPB-UHFFFAOYSA-N
XLogP1.74
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ylmethylamino)-2H-1,2,4-triazine-3-thione?
The IUPAC name of 5-(furan-2-ylmethylamino)-2H-1,2,4-triazine-3-thione (CID 23412220) is 5-(furan-2-ylmethylamino)-2H-1,2,4-triazine-3-thione.
What is the SMILES notation for 5-(furan-2-ylmethylamino)-2H-1,2,4-triazine-3-thione?
The canonical SMILES for 5-(furan-2-ylmethylamino)-2H-1,2,4-triazine-3-thione is S=c1nc(NCc2ccco2)cn[nH]1.
What is the InChIKey of 5-(furan-2-ylmethylamino)-2H-1,2,4-triazine-3-thione?
The InChIKey is GZBPJVFENCFSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4OS/c14-8-11-7(5-10-12-8)9-4-6-2-1-3-13-6/h1-3,5H,4H2,(H2,9,11,12,14).
What are the key properties of 5-(furan-2-ylmethylamino)-2H-1,2,4-triazine-3-thione?
5-(furan-2-ylmethylamino)-2H-1,2,4-triazine-3-thione has a molecular weight of 208.25 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethylamino)-2H-1,2,4-triazine-3-thione is sourced from PubChem (CID 23412220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).