5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride

C13H14ClN3O2S — CID 135570272

IUPAC5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
SMILESCl.c1cc2c(cc1C1=NN/C(=N/C3CC3)SC1)OCO2
InChIInChI=1S/C13H13N3O2S.ClH/c1-4-11-12(18-7-17-11)5-8(1)10-6-19-13(16-15-10)14-9-2-3-9;/h1,4-5,9H,2-3,6-7H2,(H,14,16);1H
InChIKeyPUHVGPMXEZJKMP-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.40
Rot. Bonds2

About 5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride

5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride (PubChem CID 135570272) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
PubChem CID135570272
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride
SMILESCl.c1cc2c(cc1C1=NN/C(=N/C3CC3)SC1)OCO2
InChIInChI=1S/C13H13N3O2S.ClH/c1-4-11-12(18-7-17-11)5-8(1)10-6-19-13(16-15-10)14-9-2-3-9;/h1,4-5,9H,2-3,6-7H2,(H,14,16);1H
InChIKeyPUHVGPMXEZJKMP-UHFFFAOYSA-N
XLogP2.40
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride (CID 135570272) is 5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride is Cl.c1cc2c(cc1C1=NN/C(=N/C3CC3)SC1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
The InChIKey is PUHVGPMXEZJKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S.ClH/c1-4-11-12(18-7-17-11)5-8(1)10-6-19-13(16-15-10)14-9-2-3-9;/h1,4-5,9H,2-3,6-7H2,(H,14,16);1H.
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride?
5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride has a molecular weight of 311.79 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine;hydrochloride is sourced from PubChem (CID 135570272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).