tert-butyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate

C19H27N3O4S — CID 5368050

IUPACtert-butyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate
SMILESCOc1ccc(/C(=N/CC(=O)OC(C)(C)C)NC(=S)N2CCOCC2)cc1
InChIInChI=1S/C19H27N3O4S/c1-19(2,3)26-16(23)13-20-17(14-5-7-15(24-4)8-6-14)21-18(27)22-9-11-25-12-10-22/h5-8H,9-13H2,1-4H3,(H,20,21,27)
InChIKeyQKHLSZUTIYOYFH-UHFFFAOYSA-N
MW393.51 g/mol
LogP1.99
Rot. Bonds4

About tert-butyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate

tert-butyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate (PubChem CID 5368050) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is tert-butyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate
PubChem CID5368050
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Nametert-butyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate
SMILESCOc1ccc(/C(=N/CC(=O)OC(C)(C)C)NC(=S)N2CCOCC2)cc1
InChIInChI=1S/C19H27N3O4S/c1-19(2,3)26-16(23)13-20-17(14-5-7-15(24-4)8-6-14)21-18(27)22-9-11-25-12-10-22/h5-8H,9-13H2,1-4H3,(H,20,21,27)
InChIKeyQKHLSZUTIYOYFH-UHFFFAOYSA-N
XLogP1.99
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Methyl ((1-(4-methoxybenzyl)-2-thioxo-1,3-diazaspiro[4.4]non-3-en-4-yl)amino)acetate
CID 135426588
Benzamidine, 4-trifluoromethoxy-N-(2-methoxy-2-oxoethyl)-N'-morpholinocarbothioyl-
CID 5368015
4-methoxy-N-[(4-methoxyphenyl)-morpholin-4-ylmethylidene]benzenecarbothioamide
CID 12365450
tert-butyl 2-[[N-[(3-fluoro-4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetate
CID 112005386
5-(4-Methoxyphenyl)-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 8144628
Benzamidine, 3-methoxy-N-(2-methoxy-2-oxoethyl)-N'-morpholinocarbothioyl-
CID 5367976
Benzamidine, 4-methoxy-N-(2-benzyloxy-2-oxoethyl)-N'-morpholinothiocarbonyl-
CID 5368346
Benzamidine, 4-methoxy-N-(2-methoxy-2-oxoethyl)-N'-piperidinocarbothioyl-
CID 5372117
4-Morpholinecarbothioamide,N-[a-(2-methoxy-2-oxo-ethylamino)-4-methoxybenzylidene]-
CID 5379336
5-(4-methoxyphenyl)-4-[3-(morpholin-4-yl)propyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 17595129
4-Amino-6-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933437
4-[4,6-Bis(4-methoxyphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]morpholine
CID 142845617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate?
The IUPAC name of tert-butyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate (CID 5368050) is tert-butyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate is COc1ccc(/C(=N/CC(=O)OC(C)(C)C)NC(=S)N2CCOCC2)cc1.
What is the InChIKey of tert-butyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate?
The InChIKey is QKHLSZUTIYOYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-19(2,3)26-16(23)13-20-17(14-5-7-15(24-4)8-6-14)21-18(27)22-9-11-25-12-10-22/h5-8H,9-13H2,1-4H3,(H,20,21,27).
What are the key properties of tert-butyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate?
tert-butyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate has a molecular weight of 393.51 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate is sourced from PubChem (CID 5368050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).