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

C20H20N4OS — CID 135473599

IUPAC5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/c3ccccc3)SC2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H20N4OS/c1-14-11-18(15(2)24(14)12-17-9-6-10-25-17)19-13-26-20(23-22-19)21-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3,(H,21,23)
InChIKeyANQXXLAHJNLSDX-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.47
Rot. Bonds4

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

5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135473599) has the molecular formula C20H20N4OS and a molecular weight of 364.47 g/mol. Its IUPAC name is 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135473599
Molecular FormulaC20H20N4OS
Molecular Weight364.47 g/mol
Exact Mass364.14
IUPAC Name5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/c3ccccc3)SC2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H20N4OS/c1-14-11-18(15(2)24(14)12-17-9-6-10-25-17)19-13-26-20(23-22-19)21-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3,(H,21,23)
InChIKeyANQXXLAHJNLSDX-UHFFFAOYSA-N
XLogP4.47
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', '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-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135473599) is 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-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-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cc(C2=NN/C(=N/c3ccccc3)SC2)c(C)n1Cc1ccco1.
What is the InChIKey of 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is ANQXXLAHJNLSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS/c1-14-11-18(15(2)24(14)12-17-9-6-10-25-17)19-13-26-20(23-22-19)21-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3,(H,21,23).
What are the key properties of 5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 364.47 g/mol, XLogP of 4.47, 4 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-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135473599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).