5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C19H20FN3S — CID 135556764

IUPAC5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC[C@@H](C)c1ccc(C2=NN/C(=N/c3ccccc3F)SC2)cc1
InChIInChI=1S/C19H20FN3S/c1-3-13(2)14-8-10-15(11-9-14)18-12-24-19(23-22-18)21-17-7-5-4-6-16(17)20/h4-11,13H,3,12H2,1-2H3,(H,21,23)/t13-/m1/s1
InChIKeyUCAFOFKXQUYPBB-CYBMUJFWSA-N
MW341.46 g/mol
LogP5.07
Rot. Bonds4

About 5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135556764) has the molecular formula C19H20FN3S and a molecular weight of 341.46 g/mol. Its IUPAC name is 5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135556764
Molecular FormulaC19H20FN3S
Molecular Weight341.46 g/mol
Exact Mass341.14
IUPAC Name5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC[C@@H](C)c1ccc(C2=NN/C(=N/c3ccccc3F)SC2)cc1
InChIInChI=1S/C19H20FN3S/c1-3-13(2)14-8-10-15(11-9-14)18-12-24-19(23-22-18)21-17-7-5-4-6-16(17)20/h4-11,13H,3,12H2,1-2H3,(H,21,23)/t13-/m1/s1
InChIKeyUCAFOFKXQUYPBB-CYBMUJFWSA-N
XLogP5.07
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135556764) is 5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is CC[C@@H](C)c1ccc(C2=NN/C(=N/c3ccccc3F)SC2)cc1.
What is the InChIKey of 5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is UCAFOFKXQUYPBB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20FN3S/c1-3-13(2)14-8-10-15(11-9-14)18-12-24-19(23-22-18)21-17-7-5-4-6-16(17)20/h4-11,13H,3,12H2,1-2H3,(H,21,23)/t13-/m1/s1.
What are the key properties of 5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 341.46 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2R)-butan-2-yl]phenyl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135556764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).