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

C22H25N3O4S — CID 5368346

IUPACbenzyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate
SMILESCOc1ccc(/C(=N/CC(=O)OCc2ccccc2)NC(=S)N2CCOCC2)cc1
InChIInChI=1S/C22H25N3O4S/c1-27-19-9-7-18(8-10-19)21(24-22(30)25-11-13-28-14-12-25)23-15-20(26)29-16-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,23,24,30)
InChIKeyGDMGRSJFTPNPSK-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.39
Rot. Bonds6

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

benzyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate (PubChem CID 5368346) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is benzyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate
PubChem CID5368346
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Namebenzyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate
SMILESCOc1ccc(/C(=N/CC(=O)OCc2ccccc2)NC(=S)N2CCOCC2)cc1
InChIInChI=1S/C22H25N3O4S/c1-27-19-9-7-18(8-10-19)21(24-22(30)25-11-13-28-14-12-25)23-15-20(26)29-16-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,23,24,30)
InChIKeyGDMGRSJFTPNPSK-UHFFFAOYSA-N
XLogP2.39
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.39
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

ethyl 2-[[(Z)-[anilino-(4-methoxyphenyl)methylidene]carbamothioyl]amino]acetate
CID 57325933
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
Ethyl 2-[[anilino-(4-methoxyphenyl)methylidene]carbamothioylamino]acetate
CID 76510875
4-methoxy-N-[(4-methoxyphenyl)-morpholin-4-ylmethylidene]benzenecarbothioamide
CID 12365450
Benzamidine, 3-methoxy-N-(2-methoxy-2-oxoethyl)-N'-morpholinocarbothioyl-
CID 5367976
Benzamidine, 4-methoxy-N-(2-t-butoxy-2-oxoethyl)-N'-morpholinothiocarbonyl-
CID 5368050
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
4-benzyl-5-(4-methoxyphenyl)-2-(4-morpholinylmethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 24076031
4-Amino-6-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933437
Methyl [4-[3-(4-benzyloxycarbonylamidinophenoxy)propyl]2,3-dioxopiperazin-1-yl]acetate
CID 86753757

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate?
The IUPAC name of benzyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate (CID 5368346) is benzyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate.
What is the SMILES notation for benzyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate?
The canonical SMILES for benzyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate is COc1ccc(/C(=N/CC(=O)OCc2ccccc2)NC(=S)N2CCOCC2)cc1.
What is the InChIKey of benzyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate?
The InChIKey is GDMGRSJFTPNPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-27-19-9-7-18(8-10-19)21(24-22(30)25-11-13-28-14-12-25)23-15-20(26)29-16-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,23,24,30).
What are the key properties of benzyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate?
benzyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate has a molecular weight of 427.53 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate is sourced from PubChem (CID 5368346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).