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

C20H28N4O3S — CID 169361349

IUPACtert-butyl 4-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-methylphenoxy]piperidine-1-carboxylate
SMILESCS/C(=N\c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1)NC#N
InChIInChI=1S/C20H28N4O3S/c1-14-12-15(23-18(28-5)22-13-21)6-7-17(14)26-16-8-10-24(11-9-16)19(25)27-20(2,3)4/h6-7,12,16H,8-11H2,1-5H3,(H,22,23)
InChIKeyCAHBLLLDXWMFLG-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.19
Rot. Bonds3

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

tert-butyl 4-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-methylphenoxy]piperidine-1-carboxylate (PubChem CID 169361349) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-methylphenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-methylphenoxy]piperidine-1-carboxylate
PubChem CID169361349
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Nametert-butyl 4-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-methylphenoxy]piperidine-1-carboxylate
SMILESCS/C(=N\c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1)NC#N
InChIInChI=1S/C20H28N4O3S/c1-14-12-15(23-18(28-5)22-13-21)6-7-17(14)26-16-8-10-24(11-9-16)19(25)27-20(2,3)4/h6-7,12,16H,8-11H2,1-5H3,(H,22,23)
InChIKeyCAHBLLLDXWMFLG-UHFFFAOYSA-N
XLogP4.19
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.19
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-fluorophenoxy]piperidine-1-carboxylate
CID 169363558
tert-butyl 4-[4-[2-(dicyanomethylidene)hydrazinyl]-2-methylphenoxy]piperidine-1-carboxylate
CID 169338554
tert-butyl 4-[2-[2-(dicyanomethylidene)hydrazinyl]-4-fluorophenoxy]piperidine-1-carboxylate
CID 169339798
tert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate
CID 169363566
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
tert-butyl 4-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 118632531
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
tert-butyl 4-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-methylphenoxy]piperidine-1-carboxylate
CID 168546874
tert-butyl 4-(4-fluoro-2-isocyanatophenoxy)piperidine-1-carboxylate
CID 169353985

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-methylphenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-methylphenoxy]piperidine-1-carboxylate (CID 169361349) is tert-butyl 4-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-methylphenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-methylphenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-methylphenoxy]piperidine-1-carboxylate is CS/C(=N\c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1)NC#N.
What is the InChIKey of tert-butyl 4-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-methylphenoxy]piperidine-1-carboxylate?
The InChIKey is CAHBLLLDXWMFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-14-12-15(23-18(28-5)22-13-21)6-7-17(14)26-16-8-10-24(11-9-16)19(25)27-20(2,3)4/h6-7,12,16H,8-11H2,1-5H3,(H,22,23).
What are the key properties of tert-butyl 4-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-methylphenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-methylphenoxy]piperidine-1-carboxylate has a molecular weight of 404.54 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-methylphenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 169361349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).