ethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate

C17H21FN4O2S — CID 169363557

IUPACethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(F)c2/N=C(/NC#N)SC)CC1
InChIInChI=1S/C17H21FN4O2S/c1-3-24-16(23)12-7-9-22(10-8-12)14-6-4-5-13(18)15(14)21-17(25-2)20-11-19/h4-6,12H,3,7-10H2,1-2H3,(H,20,21)
InChIKeyNNHWCDQNPGGHBF-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.03
Rot. Bonds4

About ethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate

ethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate (PubChem CID 169363557) has the molecular formula C17H21FN4O2S and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate
PubChem CID169363557
Molecular FormulaC17H21FN4O2S
Molecular Weight364.45 g/mol
Exact Mass364.14
IUPAC Nameethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(F)c2/N=C(/NC#N)SC)CC1
InChIInChI=1S/C17H21FN4O2S/c1-3-24-16(23)12-7-9-22(10-8-12)14-6-4-5-13(18)15(14)21-17(25-2)20-11-19/h4-6,12H,3,7-10H2,1-2H3,(H,20,21)
InChIKeyNNHWCDQNPGGHBF-UHFFFAOYSA-N
XLogP3.03
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(3-fluoro-2-isocyanatophenyl)piperidine-4-carboxylate
CID 169354870
ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate
CID 169342070
ethyl 1-(2-cyano-5-fluorophenyl)piperidine-4-carboxylate
CID 171316298
ethyl 1-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]piperidine-4-carboxylate
CID 168606075
methyl N-cyano-N'-[2-fluoro-6-(oxan-4-yloxy)phenyl]carbamimidothioate
CID 169362581
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-4-carboxylate
CID 63083153
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
ethyl 1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenyl]piperidine-4-carboxylate
CID 169377076
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
ethyl 1-(3-ethyl-4-fluoro-2-methylphenyl)piperidine-4-carboxylate
CID 143566802
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
methyl 1-(2-fluorophenyl)piperidine-4-carboxylate
CID 117028042

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate (CID 169363557) is ethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cccc(F)c2/N=C(/NC#N)SC)CC1.
What is the InChIKey of ethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate?
The InChIKey is NNHWCDQNPGGHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2S/c1-3-24-16(23)12-7-9-22(10-8-12)14-6-4-5-13(18)15(14)21-17(25-2)20-11-19/h4-6,12H,3,7-10H2,1-2H3,(H,20,21).
What are the key properties of ethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate?
ethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenyl]piperidine-4-carboxylate is sourced from PubChem (CID 169363557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).