N-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C15H16N4S — CID 135949795

IUPACN-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccccc1/N=C1/NN=C(c2cccn2C)CS1
InChIInChI=1S/C15H16N4S/c1-11-6-3-4-7-12(11)16-15-18-17-13(10-20-15)14-8-5-9-19(14)2/h3-9H,10H2,1-2H3,(H,16,18)
InChIKeyXLFZLWHSLISJSE-UHFFFAOYSA-N
MW284.39 g/mol
LogP3.06
Rot. Bonds2

About N-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135949795) has the molecular formula C15H16N4S and a molecular weight of 284.39 g/mol. Its IUPAC name is N-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135949795
Molecular FormulaC15H16N4S
Molecular Weight284.39 g/mol
Exact Mass284.11
IUPAC NameN-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1ccccc1/N=C1/NN=C(c2cccn2C)CS1
InChIInChI=1S/C15H16N4S/c1-11-6-3-4-7-12(11)16-15-18-17-13(10-20-15)14-8-5-9-19(14)2/h3-9H,10H2,1-2H3,(H,16,18)
InChIKeyXLFZLWHSLISJSE-UHFFFAOYSA-N
XLogP3.06
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135949795) is N-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1ccccc1/N=C1/NN=C(c2cccn2C)CS1.
What is the InChIKey of N-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is XLFZLWHSLISJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4S/c1-11-6-3-4-7-12(11)16-15-18-17-13(10-20-15)14-8-5-9-19(14)2/h3-9H,10H2,1-2H3,(H,16,18).
What are the key properties of N-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 284.39 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-5-(1-methylpyrrol-2-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135949795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).