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

C11H15N3OS — CID 751621

IUPAC5-(furan-2-ylmethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione
SMILESC=CCN1CN(Cc2ccco2)CNC1=S
InChIInChI=1S/C11H15N3OS/c1-2-5-14-9-13(8-12-11(14)16)7-10-4-3-6-15-10/h2-4,6H,1,5,7-9H2,(H,12,16)
InChIKeyFRSBTSJFGMLFIB-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.37
Rot. Bonds4

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

5-(furan-2-ylmethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione (PubChem CID 751621) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 5-(furan-2-ylmethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-(furan-2-ylmethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione
PubChem CID751621
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name5-(furan-2-ylmethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione
SMILESC=CCN1CN(Cc2ccco2)CNC1=S
InChIInChI=1S/C11H15N3OS/c1-2-5-14-9-13(8-12-11(14)16)7-10-4-3-6-15-10/h2-4,6H,1,5,7-9H2,(H,12,16)
InChIKeyFRSBTSJFGMLFIB-UHFFFAOYSA-N
XLogP1.37
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-prop-2-enyl-1,3,5-triazinane-2-thione?
The IUPAC name of 5-(furan-2-ylmethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione (CID 751621) is 5-(furan-2-ylmethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-(furan-2-ylmethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-(furan-2-ylmethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione is C=CCN1CN(Cc2ccco2)CNC1=S.
What is the InChIKey of 5-(furan-2-ylmethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione?
The InChIKey is FRSBTSJFGMLFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-2-5-14-9-13(8-12-11(14)16)7-10-4-3-6-15-10/h2-4,6H,1,5,7-9H2,(H,12,16).
What are the key properties of 5-(furan-2-ylmethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione?
5-(furan-2-ylmethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione has a molecular weight of 237.33 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethyl)-1-prop-2-enyl-1,3,5-triazinane-2-thione is sourced from PubChem (CID 751621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).