5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C18H24N4O2S — CID 135427429

IUPAC5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOCCC/N=C1/NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1
InChIInChI=1S/C18H24N4O2S/c1-13-10-16(14(2)22(13)11-15-6-4-9-24-15)17-12-25-18(21-20-17)19-7-5-8-23-3/h4,6,9-10H,5,7-8,11-12H2,1-3H3,(H,19,21)
InChIKeyIAUVQVHLEVXITQ-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.18
Rot. Bonds7

About 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135427429) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135427429
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOCCC/N=C1/NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1
InChIInChI=1S/C18H24N4O2S/c1-13-10-16(14(2)22(13)11-15-6-4-9-24-15)17-12-25-18(21-20-17)19-7-5-8-23-3/h4,6,9-10H,5,7-8,11-12H2,1-3H3,(H,19,21)
InChIKeyIAUVQVHLEVXITQ-UHFFFAOYSA-N
XLogP3.18
TPSA64.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135427429) is 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is COCCC/N=C1/NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1.
What is the InChIKey of 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is IAUVQVHLEVXITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-13-10-16(14(2)22(13)11-15-6-4-9-24-15)17-12-25-18(21-20-17)19-7-5-8-23-3/h4,6,9-10H,5,7-8,11-12H2,1-3H3,(H,19,21).
What are the key properties of 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 360.48 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135427429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).