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

C16H21N3O4S — CID 5379336

IUPACmethyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate
SMILESCOC(=O)C/N=C(\NC(=S)N1CCOCC1)c1ccc(OC)cc1
InChIInChI=1S/C16H21N3O4S/c1-21-13-5-3-12(4-6-13)15(17-11-14(20)22-2)18-16(24)19-7-9-23-10-8-19/h3-6H,7-11H2,1-2H3,(H,17,18,24)
InChIKeyNYFITALAWHCPRF-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.82
Rot. Bonds4

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

methyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate (PubChem CID 5379336) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate
PubChem CID5379336
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Namemethyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate
SMILESCOC(=O)C/N=C(\NC(=S)N1CCOCC1)c1ccc(OC)cc1
InChIInChI=1S/C16H21N3O4S/c1-21-13-5-3-12(4-6-13)15(17-11-14(20)22-2)18-16(24)19-7-9-23-10-8-19/h3-6H,7-11H2,1-2H3,(H,17,18,24)
InChIKeyNYFITALAWHCPRF-UHFFFAOYSA-N
XLogP0.82
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.82
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'}

Analyze methyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[(Z)-[anilino-(4-methoxyphenyl)methylidene]carbamothioyl]amino]acetate
CID 57325933
3-(4-Methoxyphenyl)-1-(morpholin-4-ylmethyl)-1,2,4-triazoline-5-thione
CID 726039
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
3-(4-methoxyphenyl)-4-morpholin-4-yl-1H-1,2,4-triazole-5-thione
CID 95931435
2-[(2,6-Dimethylmorpholin-4-yl)methyl]-5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thione
CID 4067667
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-t-butoxy-2-oxoethyl)-N'-morpholinothiocarbonyl-
CID 5368050
Benzamidine, 4-methoxy-N-(2-benzyloxy-2-oxoethyl)-N'-morpholinothiocarbonyl-
CID 5368346

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate?
The IUPAC name of methyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate (CID 5379336) is methyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate.
What is the SMILES notation for methyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate?
The canonical SMILES for methyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate is COC(=O)C/N=C(\NC(=S)N1CCOCC1)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate?
The InChIKey is NYFITALAWHCPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-21-13-5-3-12(4-6-13)15(17-11-14(20)22-2)18-16(24)19-7-9-23-10-8-19/h3-6H,7-11H2,1-2H3,(H,17,18,24).
What are the key properties of methyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate?
methyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate has a molecular weight of 351.43 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate is sourced from PubChem (CID 5379336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).