1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione

C10H16N3OS+ — CID 5098403

IUPAC1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione
SMILESCCN1C[NH+](Cc2ccco2)CNC1=S
InChIInChI=1S/C10H15N3OS/c1-2-13-8-12(7-11-10(13)15)6-9-4-3-5-14-9/h3-5H,2,6-8H2,1H3,(H,11,15)/p+1
InChIKeyPQARVYYJAOONOD-UHFFFAOYSA-O
MW226.32 g/mol
LogP-0.21
Rot. Bonds3

About 1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione

1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione (PubChem CID 5098403) has the molecular formula C10H16N3OS+ and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione.

Molecular Properties

Compound Name1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione
PubChem CID5098403
Molecular FormulaC10H16N3OS+
Molecular Weight226.32 g/mol
Exact Mass226.10
IUPAC Name1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione
SMILESCCN1C[NH+](Cc2ccco2)CNC1=S
InChIInChI=1S/C10H15N3OS/c1-2-13-8-12(7-11-10(13)15)6-9-4-3-5-14-9/h3-5H,2,6-8H2,1H3,(H,11,15)/p+1
InChIKeyPQARVYYJAOONOD-UHFFFAOYSA-O
XLogP-0.21
TPSA32.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]-1,3,5-triazinan-5-ium-2-thione
CID 6936951
N-[5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinan-5-ium-2-ylidene]nitramide
CID 135462687
1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7710458
3-(furan-2-ylmethyl)-5-(pyridin-2-ylmethyl)-1,3,5-thiadiazinan-5-ium-2-thione
CID 7067067
1-(furan-2-ylmethyl)-4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 4741925
1-[(4-bromophenyl)methyl]-4-(furan-2-ylmethyl)piperazine-1,4-diium
CID 4741914
N-[1,3-bis(furan-2-ylmethyl)-2,6-dihydro-1H-1,3,5-triazin-1-ium-4-yl]nitramide
CID 2285790
5-propyl-1-(5-propyl-2-sulfanylidene-1,3,5-triazinan-5-ium-1-yl)-1,3,5-triazinan-5-ium-2-thione
CID 2029943
5-(furan-2-ylmethyl)-1-phenyl-1,3,5-triazinane-2-thione
CID 754478
(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 7027549
3-[2-(furan-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 79289225
(5S)-7-acetyl-2-ethyl-10-(furan-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360161

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione?
The IUPAC name of 1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione (CID 5098403) is 1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione.
What is the SMILES notation for 1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione?
The canonical SMILES for 1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione is CCN1C[NH+](Cc2ccco2)CNC1=S.
What is the InChIKey of 1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione?
The InChIKey is PQARVYYJAOONOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15N3OS/c1-2-13-8-12(7-11-10(13)15)6-9-4-3-5-14-9/h3-5H,2,6-8H2,1H3,(H,11,15)/p+1.
What are the key properties of 1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione?
1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione has a molecular weight of 226.32 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(furan-2-ylmethyl)-1,3,5-triazinan-5-ium-2-thione is sourced from PubChem (CID 5098403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).