[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino] N-phenylcarbamate

C22H27N3O3S — CID 59167647

IUPAC[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino] N-phenylcarbamate
SMILESCSc1ccc(/C(=N/OC(=O)Nc2ccccc2)C(C)(C)N2CCOCC2)cc1
InChIInChI=1S/C22H27N3O3S/c1-22(2,25-13-15-27-16-14-25)20(17-9-11-19(29-3)12-10-17)24-28-21(26)23-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H,23,26)/b24-20-
InChIKeyIUABAXTYBGRKQT-GFMRDNFCSA-N
MW413.54 g/mol
LogP4.47
Rot. Bonds6

About [(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino] N-phenylcarbamate

[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino] N-phenylcarbamate (PubChem CID 59167647) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is [(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino] N-phenylcarbamate.

Molecular Properties

Compound Name[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino] N-phenylcarbamate
PubChem CID59167647
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino] N-phenylcarbamate
SMILESCSc1ccc(/C(=N/OC(=O)Nc2ccccc2)C(C)(C)N2CCOCC2)cc1
InChIInChI=1S/C22H27N3O3S/c1-22(2,25-13-15-27-16-14-25)20(17-9-11-19(29-3)12-10-17)24-28-21(26)23-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H,23,26)/b24-20-
InChIKeyIUABAXTYBGRKQT-GFMRDNFCSA-N
XLogP4.47
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino] N-phenylcarbamate?
The IUPAC name of [(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino] N-phenylcarbamate (CID 59167647) is [(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino] N-phenylcarbamate.
What is the SMILES notation for [(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino] N-phenylcarbamate?
The canonical SMILES for [(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino] N-phenylcarbamate is CSc1ccc(/C(=N/OC(=O)Nc2ccccc2)C(C)(C)N2CCOCC2)cc1.
What is the InChIKey of [(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino] N-phenylcarbamate?
The InChIKey is IUABAXTYBGRKQT-GFMRDNFCSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-22(2,25-13-15-27-16-14-25)20(17-9-11-19(29-3)12-10-17)24-28-21(26)23-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H,23,26)/b24-20-.
What are the key properties of [(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino] N-phenylcarbamate?
[(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino] N-phenylcarbamate has a molecular weight of 413.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropylidene]amino] N-phenylcarbamate is sourced from PubChem (CID 59167647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).