5-(2,5-difluorophenyl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C16H20F2N4OS — CID 135512262

IUPAC5-(2,5-difluorophenyl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESFc1ccc(F)c(C2=NN/C(=N/CCCN3CCOCC3)SC2)c1
InChIInChI=1S/C16H20F2N4OS/c17-12-2-3-14(18)13(10-12)15-11-24-16(21-20-15)19-4-1-5-22-6-8-23-9-7-22/h2-3,10H,1,4-9,11H2,(H,19,21)
InChIKeyDNLCFWBVKWGIJV-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.08
Rot. Bonds5

About 5-(2,5-difluorophenyl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(2,5-difluorophenyl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135512262) has the molecular formula C16H20F2N4OS and a molecular weight of 354.43 g/mol. Its IUPAC name is 5-(2,5-difluorophenyl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(2,5-difluorophenyl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135512262
Molecular FormulaC16H20F2N4OS
Molecular Weight354.43 g/mol
Exact Mass354.13
IUPAC Name5-(2,5-difluorophenyl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESFc1ccc(F)c(C2=NN/C(=N/CCCN3CCOCC3)SC2)c1
InChIInChI=1S/C16H20F2N4OS/c17-12-2-3-14(18)13(10-12)15-11-24-16(21-20-15)19-4-1-5-22-6-8-23-9-7-22/h2-3,10H,1,4-9,11H2,(H,19,21)
InChIKeyDNLCFWBVKWGIJV-UHFFFAOYSA-N
XLogP2.08
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-difluorophenyl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(2,5-difluorophenyl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135512262) is 5-(2,5-difluorophenyl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(2,5-difluorophenyl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(2,5-difluorophenyl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Fc1ccc(F)c(C2=NN/C(=N/CCCN3CCOCC3)SC2)c1.
What is the InChIKey of 5-(2,5-difluorophenyl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is DNLCFWBVKWGIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4OS/c17-12-2-3-14(18)13(10-12)15-11-24-16(21-20-15)19-4-1-5-22-6-8-23-9-7-22/h2-3,10H,1,4-9,11H2,(H,19,21).
What are the key properties of 5-(2,5-difluorophenyl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(2,5-difluorophenyl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 354.43 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-difluorophenyl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135512262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).