tert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate

C13H25N3O2S — CID 97006807

IUPACtert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate
SMILESCNC(=S)NC[C@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O2S/c1-13(2,3)18-12(17)16-8-6-5-7-10(16)9-15-11(19)14-4/h10H,5-9H2,1-4H3,(H2,14,15,19)/t10-/m1/s1
InChIKeyMXIOTHXTQZZGJQ-SNVBAGLBSA-N
MW287.43 g/mol
LogP1.87
Rot. Bonds2

About tert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate (PubChem CID 97006807) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate
PubChem CID97006807
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Nametert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate
SMILESCNC(=S)NC[C@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O2S/c1-13(2,3)18-12(17)16-8-6-5-7-10(16)9-15-11(19)14-4/h10H,5-9H2,1-4H3,(H2,14,15,19)/t10-/m1/s1
InChIKeyMXIOTHXTQZZGJQ-SNVBAGLBSA-N
XLogP1.87
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(methylcarbamoylamino)methyl]piperidine-1-carboxylate
CID 47442439
tert-butyl 2-[(tert-butylamino)methyl]piperidine-1-carboxylate
CID 106632784
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl (2R)-2-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 86329026
tert-butyl 2-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66563910
tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 59215816
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl 2-[[(3,5-dimethylcyclohexyl)amino]methyl]piperidine-1-carboxylate
CID 106634012
tert-butyl (2S)-2-[(dimethylaminomethylidenecarbamothioylamino)methyl]pyrrolidine-1-carboxylate
CID 86596520
tert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate
CID 86872245
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl 2-[(cyclooctylamino)methyl]pyrrolidine-1-carboxylate
CID 106636324

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate (CID 97006807) is tert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate is CNC(=S)NC[C@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate?
The InChIKey is MXIOTHXTQZZGJQ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-13(2,3)18-12(17)16-8-6-5-7-10(16)9-15-11(19)14-4/h10H,5-9H2,1-4H3,(H2,14,15,19)/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate has a molecular weight of 287.43 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97006807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).