3-(furan-2-ylmethyl)-5-(2-methoxyethyl)-1,3,5-thiadiazinane-2-thione

C11H16N2O2S2 — CID 3242299

IUPAC3-(furan-2-ylmethyl)-5-(2-methoxyethyl)-1,3,5-thiadiazinane-2-thione
SMILESCOCCN1CSC(=S)N(Cc2ccco2)C1
InChIInChI=1S/C11H16N2O2S2/c1-14-6-4-12-8-13(11(16)17-9-12)7-10-3-2-5-15-10/h2-3,5H,4,6-9H2,1H3
InChIKeyNRCILBJQBRWWFJ-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.98
Rot. Bonds5

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

3-(furan-2-ylmethyl)-5-(2-methoxyethyl)-1,3,5-thiadiazinane-2-thione (PubChem CID 3242299) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-5-(2-methoxyethyl)-1,3,5-thiadiazinane-2-thione.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-5-(2-methoxyethyl)-1,3,5-thiadiazinane-2-thione
PubChem CID3242299
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Name3-(furan-2-ylmethyl)-5-(2-methoxyethyl)-1,3,5-thiadiazinane-2-thione
SMILESCOCCN1CSC(=S)N(Cc2ccco2)C1
InChIInChI=1S/C11H16N2O2S2/c1-14-6-4-12-8-13(11(16)17-9-12)7-10-3-2-5-15-10/h2-3,5H,4,6-9H2,1H3
InChIKeyNRCILBJQBRWWFJ-UHFFFAOYSA-N
XLogP1.98
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
N,N,N-Trimethyl-2-furanmethanaminium
CID 10938
5-(2-Furylmethyl)-1,3,5-triazinane-2-thione
CID 929663
1,3-(Difurfuryl)thiourea
CID 3034210
N-(furan-2-ylmethyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 2958187
3,5-Bis(2-furylmethyl)-1,3,5-thiadiazinane-2-thione
CID 332185
1,5-Bis(furan-2-ylmethyl)-1,3,5-triazinane-2-thione
CID 951189
N1-(2-Furylmethyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 2725444
[(Furan-2-yl)methyl]thiourea
CID 717699
4-Amino-3-ET-N-(2-furylmethyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 3245795
N-(furan-2-ylmethyl)-2-methylpiperidine-1-carbothioamide
CID 3969440
N-(2-ethylpiperidine-1-carbothioyl)furan-2-carboxamide
CID 4145281

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-5-(2-methoxyethyl)-1,3,5-thiadiazinane-2-thione?
The IUPAC name of 3-(furan-2-ylmethyl)-5-(2-methoxyethyl)-1,3,5-thiadiazinane-2-thione (CID 3242299) is 3-(furan-2-ylmethyl)-5-(2-methoxyethyl)-1,3,5-thiadiazinane-2-thione.
What is the SMILES notation for 3-(furan-2-ylmethyl)-5-(2-methoxyethyl)-1,3,5-thiadiazinane-2-thione?
The canonical SMILES for 3-(furan-2-ylmethyl)-5-(2-methoxyethyl)-1,3,5-thiadiazinane-2-thione is COCCN1CSC(=S)N(Cc2ccco2)C1.
What is the InChIKey of 3-(furan-2-ylmethyl)-5-(2-methoxyethyl)-1,3,5-thiadiazinane-2-thione?
The InChIKey is NRCILBJQBRWWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-14-6-4-12-8-13(11(16)17-9-12)7-10-3-2-5-15-10/h2-3,5H,4,6-9H2,1H3.
What are the key properties of 3-(furan-2-ylmethyl)-5-(2-methoxyethyl)-1,3,5-thiadiazinane-2-thione?
3-(furan-2-ylmethyl)-5-(2-methoxyethyl)-1,3,5-thiadiazinane-2-thione has a molecular weight of 272.39 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-5-(2-methoxyethyl)-1,3,5-thiadiazinane-2-thione is sourced from PubChem (CID 3242299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).