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

C19H24N4OS — CID 135473586

IUPAC5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(-n2c(C)cc(C3=NN/C(=N/C(C)C)SC3)c2C)cc1
InChIInChI=1S/C19H24N4OS/c1-12(2)20-19-22-21-18(11-25-19)17-10-13(3)23(14(17)4)15-6-8-16(24-5)9-7-15/h6-10,12H,11H2,1-5H3,(H,20,22)
InChIKeyJKYSQZLNWJNTQB-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.91
Rot. Bonds4

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

5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135473586) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135473586
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(-n2c(C)cc(C3=NN/C(=N/C(C)C)SC3)c2C)cc1
InChIInChI=1S/C19H24N4OS/c1-12(2)20-19-22-21-18(11-25-19)17-10-13(3)23(14(17)4)15-6-8-16(24-5)9-7-15/h6-10,12H,11H2,1-5H3,(H,20,22)
InChIKeyJKYSQZLNWJNTQB-UHFFFAOYSA-N
XLogP3.91
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 135402353
5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135498317
N-(2,4-dichlorophenyl)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135531819
methyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate
CID 135512284
N-(2-methoxyphenyl)-5-(1,2,5-trimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135512229
5-(1H-indol-3-yl)-N-(4-methoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135494113
N'-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide
CID 40645621
5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-N-(2-thiophen-2-ylethyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135877229
5-(3-methoxyphenyl)-N-methyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135516241
N-[(4-methoxyphenyl)methyl]-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135454497
N-(3-chlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135882415
5-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-N-propyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673039

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135473586) is 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine is COc1ccc(-n2c(C)cc(C3=NN/C(=N/C(C)C)SC3)c2C)cc1.
What is the InChIKey of 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is JKYSQZLNWJNTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-12(2)20-19-22-21-18(11-25-19)17-10-13(3)23(14(17)4)15-6-8-16(24-5)9-7-15/h6-10,12H,11H2,1-5H3,(H,20,22).
What are the key properties of 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 356.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-propan-2-yl-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135473586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).