methyl 2-[[(4-methoxyphenyl)-(piperidine-1-carbothioylamino)methylidene]amino]acetate

C17H23N3O3S — CID 5372117

IUPACmethyl 2-[[(4-methoxyphenyl)-(piperidine-1-carbothioylamino)methylidene]amino]acetate
SMILESCOC(=O)C/N=C(\NC(=S)N1CCCCC1)c1ccc(OC)cc1
InChIInChI=1S/C17H23N3O3S/c1-22-14-8-6-13(7-9-14)16(18-12-15(21)23-2)19-17(24)20-10-4-3-5-11-20/h6-9H,3-5,10-12H2,1-2H3,(H,18,19,24)
InChIKeyIBDCHJFFORPPRD-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.98
Rot. Bonds4

About methyl 2-[[(4-methoxyphenyl)-(piperidine-1-carbothioylamino)methylidene]amino]acetate

methyl 2-[[(4-methoxyphenyl)-(piperidine-1-carbothioylamino)methylidene]amino]acetate (PubChem CID 5372117) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is methyl 2-[[(4-methoxyphenyl)-(piperidine-1-carbothioylamino)methylidene]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4-methoxyphenyl)-(piperidine-1-carbothioylamino)methylidene]amino]acetate
PubChem CID5372117
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Namemethyl 2-[[(4-methoxyphenyl)-(piperidine-1-carbothioylamino)methylidene]amino]acetate
SMILESCOC(=O)C/N=C(\NC(=S)N1CCCCC1)c1ccc(OC)cc1
InChIInChI=1S/C17H23N3O3S/c1-22-14-8-6-13(7-9-14)16(18-12-15(21)23-2)19-17(24)20-10-4-3-5-11-20/h6-9H,3-5,10-12H2,1-2H3,(H,18,19,24)
InChIKeyIBDCHJFFORPPRD-UHFFFAOYSA-N
XLogP1.98
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[ethylamino-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]methylidene]amino]acetate
CID 112005394
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
N-Ethyl-N'-(4-methoxythiobenzoyl)-4-methoxyphenyl-amidine
CID 5371990
4-Morpholinecarbothioamide,N-[a-(2-methoxy-2-oxo-ethylamino)-4-methoxybenzylidene]-
CID 5379336
4-Amino-6-[[4-[(4-methoxyphenyl)methyl]morpholin-2-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933437
4-Amino-6-[[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]methylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 88279968

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-methoxyphenyl)-(piperidine-1-carbothioylamino)methylidene]amino]acetate?
The IUPAC name of methyl 2-[[(4-methoxyphenyl)-(piperidine-1-carbothioylamino)methylidene]amino]acetate (CID 5372117) is methyl 2-[[(4-methoxyphenyl)-(piperidine-1-carbothioylamino)methylidene]amino]acetate.
What is the SMILES notation for methyl 2-[[(4-methoxyphenyl)-(piperidine-1-carbothioylamino)methylidene]amino]acetate?
The canonical SMILES for methyl 2-[[(4-methoxyphenyl)-(piperidine-1-carbothioylamino)methylidene]amino]acetate is COC(=O)C/N=C(\NC(=S)N1CCCCC1)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[(4-methoxyphenyl)-(piperidine-1-carbothioylamino)methylidene]amino]acetate?
The InChIKey is IBDCHJFFORPPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-22-14-8-6-13(7-9-14)16(18-12-15(21)23-2)19-17(24)20-10-4-3-5-11-20/h6-9H,3-5,10-12H2,1-2H3,(H,18,19,24).
What are the key properties of methyl 2-[[(4-methoxyphenyl)-(piperidine-1-carbothioylamino)methylidene]amino]acetate?
methyl 2-[[(4-methoxyphenyl)-(piperidine-1-carbothioylamino)methylidene]amino]acetate has a molecular weight of 349.46 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-methoxyphenyl)-(piperidine-1-carbothioylamino)methylidene]amino]acetate is sourced from PubChem (CID 5372117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).