5-(2,3-dihydro-1H-inden-5-yl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C19H26N4OS — CID 135889062

IUPAC5-(2,3-dihydro-1H-inden-5-yl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESc1cc2c(cc1C1=NN/C(=N/CCCN3CCOCC3)SC1)CCC2
InChIInChI=1S/C19H26N4OS/c1-3-15-5-6-17(13-16(15)4-1)18-14-25-19(22-21-18)20-7-2-8-23-9-11-24-12-10-23/h5-6,13H,1-4,7-12,14H2,(H,20,22)
InChIKeyZDFWJXWQSAXFNU-UHFFFAOYSA-N
MW358.51 g/mol
LogP2.29
Rot. Bonds5

About 5-(2,3-dihydro-1H-inden-5-yl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-(2,3-dihydro-1H-inden-5-yl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135889062) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-yl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-inden-5-yl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135889062
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name5-(2,3-dihydro-1H-inden-5-yl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESc1cc2c(cc1C1=NN/C(=N/CCCN3CCOCC3)SC1)CCC2
InChIInChI=1S/C19H26N4OS/c1-3-15-5-6-17(13-16(15)4-1)18-14-25-19(22-21-18)20-7-2-8-23-9-11-24-12-10-23/h5-6,13H,1-4,7-12,14H2,(H,20,22)
InChIKeyZDFWJXWQSAXFNU-UHFFFAOYSA-N
XLogP2.29
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-5-yl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-(2,3-dihydro-1H-inden-5-yl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135889062) is 5-(2,3-dihydro-1H-inden-5-yl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-(2,3-dihydro-1H-inden-5-yl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-yl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is c1cc2c(cc1C1=NN/C(=N/CCCN3CCOCC3)SC1)CCC2.
What is the InChIKey of 5-(2,3-dihydro-1H-inden-5-yl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is ZDFWJXWQSAXFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-3-15-5-6-17(13-16(15)4-1)18-14-25-19(22-21-18)20-7-2-8-23-9-11-24-12-10-23/h5-6,13H,1-4,7-12,14H2,(H,20,22).
What are the key properties of 5-(2,3-dihydro-1H-inden-5-yl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-(2,3-dihydro-1H-inden-5-yl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 358.51 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-inden-5-yl)-N-(3-morpholin-4-ylpropyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135889062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).