tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate

C17H32N4O2S — CID 110032114

IUPACtert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate
SMILESCC1(C/N=C(\N)N2CCSCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H32N4O2S/c1-16(2,3)23-15(22)21-7-5-17(4,6-8-21)13-19-14(18)20-9-11-24-12-10-20/h5-13H2,1-4H3,(H2,18,19)
InChIKeyJMPPLESDUWDXMC-UHFFFAOYSA-N
MW356.54 g/mol
LogP2.39
Rot. Bonds2

About tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate (PubChem CID 110032114) has the molecular formula C17H32N4O2S and a molecular weight of 356.54 g/mol. Its IUPAC name is tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate
PubChem CID110032114
Molecular FormulaC17H32N4O2S
Molecular Weight356.54 g/mol
Exact Mass356.22
IUPAC Nametert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate
SMILESCC1(C/N=C(\N)N2CCSCC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H32N4O2S/c1-16(2,3)23-15(22)21-7-5-17(4,6-8-21)13-19-14(18)20-9-11-24-12-10-20/h5-13H2,1-4H3,(H2,18,19)
InChIKeyJMPPLESDUWDXMC-UHFFFAOYSA-N
XLogP2.39
TPSA71.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[[amino(azepan-1-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide
CID 110032115
N'-[(1-methylcyclobutyl)methyl]thiomorpholine-4-carboximidamide
CID 75512573
tert-butyl 4-[N'-[(1-ethylcyclopropyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111824567
tert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate
CID 111801462
tert-butyl 1,4,7,10-tetrathia-13-azacyclopentadecane-13-carboxylate
CID 166609732
tert-butyl 3-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate;hydroiodide
CID 110032289
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide
CID 110032117
tert-butyl 4-hydroxy-4-(thiomorpholin-4-ylmethyl)piperidine-1-carboxylate
CID 145290232
tert-butyl 4-[4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-2-fluorophenyl]piperazine-1-carboxylate;hydroiodide
CID 111088428
tert-butyl 4-methyl-4-propylpiperidine-1-carboxylate
CID 145107910
tert-butyl 4-methyl-4-(methylaminomethyl)piperidine-1-carboxylate
CID 131142821

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate (CID 110032114) is tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate is CC1(C/N=C(\N)N2CCSCC2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is JMPPLESDUWDXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2S/c1-16(2,3)23-15(22)21-7-5-17(4,6-8-21)13-19-14(18)20-9-11-24-12-10-20/h5-13H2,1-4H3,(H2,18,19).
What are the key properties of tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 356.54 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[amino(thiomorpholin-4-yl)methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 110032114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).