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

C16H20N4OS — CID 135444935

IUPACN-ethyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC/N=C1/NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1
InChIInChI=1S/C16H20N4OS/c1-4-17-16-19-18-15(10-22-16)14-8-11(2)20(12(14)3)9-13-6-5-7-21-13/h5-8H,4,9-10H2,1-3H3,(H,17,19)
InChIKeyDDNQJKAWFFVVKF-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.16
Rot. Bonds4

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

N-ethyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135444935) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is N-ethyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-ethyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135444935
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC NameN-ethyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC/N=C1/NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1
InChIInChI=1S/C16H20N4OS/c1-4-17-16-19-18-15(10-22-16)14-8-11(2)20(12(14)3)9-13-6-5-7-21-13/h5-8H,4,9-10H2,1-3H3,(H,17,19)
InChIKeyDDNQJKAWFFVVKF-UHFFFAOYSA-N
XLogP3.16
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
(6E)-5-azanylidene-6-[[2,5-dimethyl-1-(phenylmethyl)pyrrol-3-yl]methylidene]-2-(furan-2-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 16422746
2-[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)quinazolin-4-one
CID 2490206
1-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 2532036
N-cyclopropyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135468790
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
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
4-[1-(furan-2-ylmethyl)-2,5-dimethyl-1H-pyrrol-3-yl]-1,3-thiazol-2-amine
CID 2561726
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)-N-benzyl-4-(furan-2-yl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine
CID 6902593

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-ethyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135444935) is N-ethyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-ethyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-ethyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is CC/N=C1/NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1.
What is the InChIKey of N-ethyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is DDNQJKAWFFVVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-4-17-16-19-18-15(10-22-16)14-8-11(2)20(12(14)3)9-13-6-5-7-21-13/h5-8H,4,9-10H2,1-3H3,(H,17,19).
What are the key properties of N-ethyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-ethyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 316.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135444935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).