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

C13H16ClN3S — CID 135472964

IUPACN-tert-butyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC(C)(C)/N=C1/NN=C(c2ccc(Cl)cc2)CS1
InChIInChI=1S/C13H16ClN3S/c1-13(2,3)15-12-17-16-11(8-18-12)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H,15,17)
InChIKeyZYGZEHBPRTVGGB-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.54
Rot. Bonds1

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

N-tert-butyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135472964) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is N-tert-butyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-tert-butyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135472964
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC NameN-tert-butyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCC(C)(C)/N=C1/NN=C(c2ccc(Cl)cc2)CS1
InChIInChI=1S/C13H16ClN3S/c1-13(2,3)15-12-17-16-11(8-18-12)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H,15,17)
InChIKeyZYGZEHBPRTVGGB-UHFFFAOYSA-N
XLogP3.54
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-tert-butyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135472964) is N-tert-butyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-tert-butyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-tert-butyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is CC(C)(C)/N=C1/NN=C(c2ccc(Cl)cc2)CS1.
What is the InChIKey of N-tert-butyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is ZYGZEHBPRTVGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-13(2,3)15-12-17-16-11(8-18-12)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H,15,17).
What are the key properties of N-tert-butyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-tert-butyl-5-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 281.81 g/mol, XLogP of 3.54, 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-(4-chlorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135472964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).