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

C17H22N4OS — CID 135673038

IUPAC5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCC/N=C1/NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1
InChIInChI=1S/C17H22N4OS/c1-4-7-18-17-20-19-16(11-23-17)15-9-12(2)21(13(15)3)10-14-6-5-8-22-14/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,18,20)
InChIKeyOPUMQKUBGMBLDJ-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.55
Rot. Bonds5

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

5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135673038) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135673038
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCC/N=C1/NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1
InChIInChI=1S/C17H22N4OS/c1-4-7-18-17-20-19-16(11-23-17)15-9-12(2)21(13(15)3)10-14-6-5-8-22-14/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,18,20)
InChIKeyOPUMQKUBGMBLDJ-UHFFFAOYSA-N
XLogP3.55
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673039
N-(4-fluorophenyl)-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135519656
N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135400010
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135549208
5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135767658
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135512249
4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole
CID 7602094
5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2,3-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135898832
N-(2-chlorophenyl)-5-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135927441
4-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-pyridin-2-yl-1,3-thiazole
CID 2446360
N-(3,4-dichlorophenyl)-5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135892986
N-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135531819

Frequently Asked Questions

What is the IUPAC name of 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135673038) is 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-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-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is CCC/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-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is OPUMQKUBGMBLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-4-7-18-17-20-19-16(11-23-17)15-9-12(2)21(13(15)3)10-14-6-5-8-22-14/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,18,20).
What are the key properties of 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 330.46 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135673038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).