5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine

C19H20N4O2S — CID 135689456

IUPAC5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/C3CC3)SC2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N4O2S/c1-11-7-15(16-9-26-19(22-21-16)20-13-3-4-13)12(2)23(11)14-5-6-17-18(8-14)25-10-24-17/h5-8,13H,3-4,9-10H2,1-2H3,(H,20,22)
InChIKeyOXRADWCJCPVEOU-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.38
Rot. Bonds3

About 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135689456) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135689456
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cc(C2=NN/C(=N/C3CC3)SC2)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N4O2S/c1-11-7-15(16-9-26-19(22-21-16)20-13-3-4-13)12(2)23(11)14-5-6-17-18(8-14)25-10-24-17/h5-8,13H,3-4,9-10H2,1-2H3,(H,20,22)
InChIKeyOXRADWCJCPVEOU-UHFFFAOYSA-N
XLogP3.38
TPSA60.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135689456) is 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cc(C2=NN/C(=N/C3CC3)SC2)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is OXRADWCJCPVEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-11-7-15(16-9-26-19(22-21-16)20-13-3-4-13)12(2)23(11)14-5-6-17-18(8-14)25-10-24-17/h5-8,13H,3-4,9-10H2,1-2H3,(H,20,22).
What are the key properties of 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 368.46 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-N-cyclopropyl-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135689456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).