N-cyclopropyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine

C12H13N3S — CID 135416587

IUPACN-cyclopropyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESc1ccc(C2=NN/C(=N/C3CC3)SC2)cc1
InChIInChI=1S/C12H13N3S/c1-2-4-9(5-3-1)11-8-16-12(15-14-11)13-10-6-7-10/h1-5,10H,6-8H2,(H,13,15)
InChIKeyTYKZJKITBFVWJU-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.25
Rot. Bonds2

About N-cyclopropyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-cyclopropyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135416587) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is N-cyclopropyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-cyclopropyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135416587
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC NameN-cyclopropyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESc1ccc(C2=NN/C(=N/C3CC3)SC2)cc1
InChIInChI=1S/C12H13N3S/c1-2-4-9(5-3-1)11-8-16-12(15-14-11)13-10-6-7-10/h1-5,10H,6-8H2,(H,13,15)
InChIKeyTYKZJKITBFVWJU-UHFFFAOYSA-N
XLogP2.25
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.25
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-cyclopropyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-cyclopropyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135416587) is N-cyclopropyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-cyclopropyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-cyclopropyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is c1ccc(C2=NN/C(=N/C3CC3)SC2)cc1.
What is the InChIKey of N-cyclopropyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is TYKZJKITBFVWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-2-4-9(5-3-1)11-8-16-12(15-14-11)13-10-6-7-10/h1-5,10H,6-8H2,(H,13,15).
What are the key properties of N-cyclopropyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-cyclopropyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 231.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135416587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).