N-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C13H16FN3S — CID 135802108

IUPACN-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC(C)(C)/N=C1/NN=C(c2cccc(F)c2)CS1
InChIInChI=1S/C13H16FN3S/c1-13(2,3)15-12-17-16-11(8-18-12)9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H,15,17)
InChIKeyXHCBWBUHUOZCJU-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.02
Rot. Bonds1

About N-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135802108) has the molecular formula C13H16FN3S and a molecular weight of 265.36 g/mol. Its IUPAC name is N-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135802108
Molecular FormulaC13H16FN3S
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC NameN-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC(C)(C)/N=C1/NN=C(c2cccc(F)c2)CS1
InChIInChI=1S/C13H16FN3S/c1-13(2,3)15-12-17-16-11(8-18-12)9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H,15,17)
InChIKeyXHCBWBUHUOZCJU-UHFFFAOYSA-N
XLogP3.02
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-5-(4-chlorophenyl)-6H-1,3,4-thiadiazin-2-amine
CID 135472964
N-cyclopropyl-5-phenyl-6H-1,3,4-thiadiazin-2-amine
CID 135416587
5-(4-fluorophenyl)-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135468797
N-ethyl-5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-amine
CID 135512399
5-phenyl-6H-1,3,4-thiadiazin-2-amine
CID 667837
N-butyl-5-(3,4-dimethylphenyl)-6H-1,3,4-thiadiazin-2-amine
CID 135439853
N-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135512250
N-cyclopropyl-5-(4-methylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135880234
5-(4-fluorophenyl)-N-(2-methoxyethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135527991
N-cyclopropyl-5-(3,4-difluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135512251
N-(2-methylcyclohexyl)-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135420475
4-amino-2-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,3-thiazine-5,6,6-tricarbonitrile
CID 139231671

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135802108) is N-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is CC(C)(C)/N=C1/NN=C(c2cccc(F)c2)CS1.
What is the InChIKey of N-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is XHCBWBUHUOZCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3S/c1-13(2,3)15-12-17-16-11(8-18-12)9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H,15,17).
What are the key properties of N-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 265.36 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(3-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135802108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).