methyl 2-[[(3-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate

C16H21N3O4S — CID 5367976

IUPACmethyl 2-[[(3-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate
SMILESCOC(=O)C/N=C(\NC(=S)N1CCOCC1)c1cccc(OC)c1
InChIInChI=1S/C16H21N3O4S/c1-21-13-5-3-4-12(10-13)15(17-11-14(20)22-2)18-16(24)19-6-8-23-9-7-19/h3-5,10H,6-9,11H2,1-2H3,(H,17,18,24)
InChIKeyCKUPKCZMESMBKG-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.82
Rot. Bonds4

About methyl 2-[[(3-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate

methyl 2-[[(3-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate (PubChem CID 5367976) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl 2-[[(3-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate
PubChem CID5367976
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Namemethyl 2-[[(3-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate
SMILESCOC(=O)C/N=C(\NC(=S)N1CCOCC1)c1cccc(OC)c1
InChIInChI=1S/C16H21N3O4S/c1-21-13-5-3-4-12(10-13)15(17-11-14(20)22-2)18-16(24)19-6-8-23-9-7-19/h3-5,10H,6-9,11H2,1-2H3,(H,17,18,24)
InChIKeyCKUPKCZMESMBKG-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-[[(3-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

4-(3-methoxybenzyl)-N-(2-methoxyethyl)-1-piperazinecarbothioamide
CID 2171098
Benzamidine, 4-trifluoromethoxy-N-(2-methoxy-2-oxoethyl)-N'-morpholinocarbothioyl-
CID 5368015
5-(3-Methoxyphenyl)-4-methyl-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 685044
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
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
N-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 2171097
1-[(3-Methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea
CID 3280843
5-(3-Methoxyphenyl)-4-methyl-2-(morpholin-4-ium-4-ylmethyl)-1,2,4-triazole-3-thione
CID 3296280
3-Dodecyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3605023
Ethyl 2-[[(3-methoxyphenyl)methyl-(3-morpholin-4-ylpropyl)carbamothioyl]amino]acetate
CID 4189691

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate?
The IUPAC name of methyl 2-[[(3-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate (CID 5367976) is methyl 2-[[(3-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate.
What is the SMILES notation for methyl 2-[[(3-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate?
The canonical SMILES for methyl 2-[[(3-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate is COC(=O)C/N=C(\NC(=S)N1CCOCC1)c1cccc(OC)c1.
What is the InChIKey of methyl 2-[[(3-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate?
The InChIKey is CKUPKCZMESMBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-21-13-5-3-4-12(10-13)15(17-11-14(20)22-2)18-16(24)19-6-8-23-9-7-19/h3-5,10H,6-9,11H2,1-2H3,(H,17,18,24).
What are the key properties of methyl 2-[[(3-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate?
methyl 2-[[(3-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-[[(3-methoxyphenyl)-(morpholine-4-carbothioylamino)methylidene]amino]acetate is sourced from PubChem (CID 5367976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).