N-cyclopropyl-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

C18H19FN4S — CID 135438323

IUPACN-cyclopropyl-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/C3CC3)SC2)c(C)n1-c1ccccc1F
InChIInChI=1S/C18H19FN4S/c1-11-9-14(12(2)23(11)17-6-4-3-5-15(17)19)16-10-24-18(22-21-16)20-13-7-8-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,20,22)
InChIKeyXYQOHLSKJGPUEZ-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.79
Rot. Bonds3

About N-cyclopropyl-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-cyclopropyl-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135438323) has the molecular formula C18H19FN4S and a molecular weight of 342.44 g/mol. Its IUPAC name is N-cyclopropyl-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-cyclopropyl-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135438323
Molecular FormulaC18H19FN4S
Molecular Weight342.44 g/mol
Exact Mass342.13
IUPAC NameN-cyclopropyl-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/C3CC3)SC2)c(C)n1-c1ccccc1F
InChIInChI=1S/C18H19FN4S/c1-11-9-14(12(2)23(11)17-6-4-3-5-15(17)19)16-10-24-18(22-21-16)20-13-7-8-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,20,22)
InChIKeyXYQOHLSKJGPUEZ-UHFFFAOYSA-N
XLogP3.79
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-cyclopropyl-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135438323) is N-cyclopropyl-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-cyclopropyl-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-cyclopropyl-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cc(C2=NN/C(=N/C3CC3)SC2)c(C)n1-c1ccccc1F.
What is the InChIKey of N-cyclopropyl-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is XYQOHLSKJGPUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4S/c1-11-9-14(12(2)23(11)17-6-4-3-5-15(17)19)16-10-24-18(22-21-16)20-13-7-8-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,20,22).
What are the key properties of N-cyclopropyl-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-cyclopropyl-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 342.44 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135438323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).