5-(furan-2-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C14H13N3OS — CID 135569723

IUPAC5-(furan-2-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cccc(/N=C2/NN=C(c3ccco3)CS2)c1
InChIInChI=1S/C14H13N3OS/c1-10-4-2-5-11(8-10)15-14-17-16-12(9-19-14)13-6-3-7-18-13/h2-8H,9H2,1H3,(H,15,17)
InChIKeyYFQHEOZUDNSOPT-UHFFFAOYSA-N
MW271.35 g/mol
LogP3.32
Rot. Bonds2

About 5-(furan-2-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(furan-2-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135569723) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 5-(furan-2-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(furan-2-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135569723
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name5-(furan-2-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cccc(/N=C2/NN=C(c3ccco3)CS2)c1
InChIInChI=1S/C14H13N3OS/c1-10-4-2-5-11(8-10)15-14-17-16-12(9-19-14)13-6-3-7-18-13/h2-8H,9H2,1H3,(H,15,17)
InChIKeyYFQHEOZUDNSOPT-UHFFFAOYSA-N
XLogP3.32
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-hydroxy-5-[2-(3-methylphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]benzamide
CID 135879160
5-(3-fluorophenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135728913
5-(3,4-dimethoxyphenyl)-N-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672842
N-(3-chlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135882415
5-[3-(furan-2-yl)prop-2-enylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135485236
N-(3-bromophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135893457
N-(3-chlorophenyl)-5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135893458
N-(4-chlorophenyl)-5-(2,5-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672847
5-[4-(difluoromethoxy)phenyl]-N-(2,4-dimethylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 137301730
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135549208
(NE)-N-[5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]methanesulfonamide
CID 135908335
3-[3-(furan-2-yl)phenyl]-1,4-dihydropyrazol-5-one
CID 168525548

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(furan-2-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135569723) is 5-(furan-2-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(furan-2-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(furan-2-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cccc(/N=C2/NN=C(c3ccco3)CS2)c1.
What is the InChIKey of 5-(furan-2-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is YFQHEOZUDNSOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-10-4-2-5-11(8-10)15-14-17-16-12(9-19-14)13-6-3-7-18-13/h2-8H,9H2,1H3,(H,15,17).
What are the key properties of 5-(furan-2-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(furan-2-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 271.35 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-N-(3-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135569723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).