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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Related Compounds

2-Furanmethanaminium, N,N,N-trimethyl-, iodide (1:1)
CID 10937
4-(Furan-2-carbonyl)piperazine-1-carboxamide
CID 762331
4-(((Furan-2-yl)methyl)amino)-1,2-dihydropyrimidin-2-one
CID 666825
1-Benzyl-3-furfuryl-2-thiourea
CID 4604028
3-Amino-1-((furan-2-yl)methyl)thiourea
CID 722972
N,N,N-Trimethyl-2-furanmethanaminium
CID 10938
[(Furan-2-yl)methyl]urea
CID 587724
1-Furfuryl-3-phenyl-2-thiourea
CID 689750
1,3-(Difurfuryl)thiourea
CID 3034210
N-Methylfurfurylamine
CID 78492
N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 2958187
3,5-Bis(2-furylmethyl)-1,3,5-thiadiazinane-2-thione
CID 332185

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).