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

C18H25ClN4O2S — CID 135521552

IUPAC5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
SMILESCOCCC/N=C1/NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1.Cl
InChIInChI=1S/C18H24N4O2S.ClH/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);1H
InChIKeyGPXFPBYHEAXTFC-UHFFFAOYSA-N
MW396.94 g/mol
LogP3.60
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;hydrochloride

5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride (PubChem CID 135521552) has the molecular formula C18H25ClN4O2S and a molecular weight of 396.94 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;hydrochloride.

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;hydrochloride
PubChem CID135521552
Molecular FormulaC18H25ClN4O2S
Molecular Weight396.94 g/mol
Exact Mass396.14
IUPAC Name5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
SMILESCOCCC/N=C1/NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1.Cl
InChIInChI=1S/C18H24N4O2S.ClH/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);1H
InChIKeyGPXFPBYHEAXTFC-UHFFFAOYSA-N
XLogP3.60
TPSA64.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 53.60
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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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone
CID 2424504
N-ethyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-6H-1,3,4-thiadiazin-2-amine
CID 135444935
N-cyclopropyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135468790
4-amino-2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 135537976
1-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 2532303
1-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 4423258
5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135427429
(E)-4-(furan-2-yl)-N-(2-methylprop-2-enyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine
CID 6906087
5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135473599
N-cyclopentyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135483472
2-[(E)-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]guanidine
CID 135824517
2-[[4-(4-Fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 4389380

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;hydrochloride?
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;hydrochloride (CID 135521552) is 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride.
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;hydrochloride?
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;hydrochloride is COCCC/N=C1/NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1.Cl.
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;hydrochloride?
The InChIKey is GPXFPBYHEAXTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.ClH/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);1H.
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;hydrochloride?
5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methoxypropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride has a molecular weight of 396.94 g/mol, XLogP of 3.60, 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;hydrochloride is sourced from PubChem (CID 135521552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).