N-(2-methoxyphenyl)-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C17H20N4OS — CID 135512229

IUPACN-(2-methoxyphenyl)-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccccc1/N=C1/NN=C(c2cc(C)n(C)c2C)CS1
InChIInChI=1S/C17H20N4OS/c1-11-9-13(12(2)21(11)3)15-10-23-17(20-19-15)18-14-7-5-6-8-16(14)22-4/h5-9H,10H2,1-4H3,(H,18,20)
InChIKeyHIYKOJLLZCVUEY-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.38
Rot. Bonds3

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

N-(2-methoxyphenyl)-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135512229) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135512229
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC NameN-(2-methoxyphenyl)-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccccc1/N=C1/NN=C(c2cc(C)n(C)c2C)CS1
InChIInChI=1S/C17H20N4OS/c1-11-9-13(12(2)21(11)3)15-10-23-17(20-19-15)18-14-7-5-6-8-16(14)22-4/h5-9H,10H2,1-4H3,(H,18,20)
InChIKeyHIYKOJLLZCVUEY-UHFFFAOYSA-N
XLogP3.38
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methoxyphenyl)-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(2-methoxyphenyl)-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135512229) is N-(2-methoxyphenyl)-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(2-methoxyphenyl)-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(2-methoxyphenyl)-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is COc1ccccc1/N=C1/NN=C(c2cc(C)n(C)c2C)CS1.
What is the InChIKey of N-(2-methoxyphenyl)-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is HIYKOJLLZCVUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-11-9-13(12(2)21(11)3)15-10-23-17(20-19-15)18-14-7-5-6-8-16(14)22-4/h5-9H,10H2,1-4H3,(H,18,20).
What are the key properties of N-(2-methoxyphenyl)-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(2-methoxyphenyl)-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 328.44 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135512229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).