tert-butyl 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenoxy]piperidine-1-carboxylate

C19H25FN4O3S — CID 169363558

IUPACtert-butyl 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenoxy]piperidine-1-carboxylate
SMILESCS/C(=N\c1c(F)cccc1OC1CCN(C(=O)OC(C)(C)C)CC1)NC#N
InChIInChI=1S/C19H25FN4O3S/c1-19(2,3)27-18(25)24-10-8-13(9-11-24)26-15-7-5-6-14(20)16(15)23-17(28-4)22-12-21/h5-7,13H,8-11H2,1-4H3,(H,22,23)
InChIKeyLQVOBDMZDZIOCM-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenoxy]piperidine-1-carboxylate

tert-butyl 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenoxy]piperidine-1-carboxylate (PubChem CID 169363558) has the molecular formula C19H25FN4O3S and a molecular weight of 408.50 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenoxy]piperidine-1-carboxylate
PubChem CID169363558
Molecular FormulaC19H25FN4O3S
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Nametert-butyl 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenoxy]piperidine-1-carboxylate
SMILESCS/C(=N\c1c(F)cccc1OC1CCN(C(=O)OC(C)(C)C)CC1)NC#N
InChIInChI=1S/C19H25FN4O3S/c1-19(2,3)27-18(25)24-10-8-13(9-11-24)26-15-7-5-6-14(20)16(15)23-17(28-4)22-12-21/h5-7,13H,8-11H2,1-4H3,(H,22,23)
InChIKeyLQVOBDMZDZIOCM-UHFFFAOYSA-N
XLogP4.03
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.03
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

tert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate
CID 169363566
tert-butyl 4-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-methylphenoxy]piperidine-1-carboxylate
CID 169361349
tert-butyl 3-[2-[2-(dicyanomethylidene)hydrazinyl]-3-fluorophenoxy]pyrrolidine-1-carboxylate
CID 169339778
methyl N-cyano-N'-[2-fluoro-6-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169362760
tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate
CID 169339798
tert-butyl 4-(2-amino-6-fluorophenoxy)piperidine-1-carboxylate
CID 53255951
tert-butyl 4-[2-[(4-chloro-2-fluorophenyl)methyl]phenoxy]piperidine-1-carboxylate
CID 167388812
tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate
CID 169353985
tert-butyl 4-(2-fluoro-3-nitrophenoxy)piperidine-1-carboxylate
CID 118429685
tert-butyl 4-[3-[(4-chlorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate
CID 167388679
tert-butyl 4-(2-cyano-3-fluoro-5-methoxyphenoxy)piperidine-1-carboxylate
CID 121409483
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenoxy]piperidine-1-carboxylate (CID 169363558) is tert-butyl 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenoxy]piperidine-1-carboxylate is CS/C(=N\c1c(F)cccc1OC1CCN(C(=O)OC(C)(C)C)CC1)NC#N.
What is the InChIKey of tert-butyl 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenoxy]piperidine-1-carboxylate?
The InChIKey is LQVOBDMZDZIOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3S/c1-19(2,3)27-18(25)24-10-8-13(9-11-24)26-15-7-5-6-14(20)16(15)23-17(28-4)22-12-21/h5-7,13H,8-11H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenoxy]piperidine-1-carboxylate?
tert-butyl 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenoxy]piperidine-1-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 169363558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).