tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isothiocyanatopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione

C28H44N8O4S2 — CID 158910770

IUPACtert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isothiocyanatopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(N=C=S)CC1.S=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C11H18N2O2S.C10H20N2O2.C7H6N4S/c1-11(2,3)15-10(14)13-6-4-9(5-7-13)12-8-16;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h9H,4-7H2,1-3H3;8H,4-7,11H2,1-3H3;1-6H
InChIKeyJGPQJPUEMXDDDW-UHFFFAOYSA-N
MW620.85 g/mol
LogP4.59
Rot. Bonds1

About tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isothiocyanatopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione

tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isothiocyanatopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione (PubChem CID 158910770) has the molecular formula C28H44N8O4S2 and a molecular weight of 620.85 g/mol. Its IUPAC name is tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isothiocyanatopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione.

Molecular Properties

Compound Nametert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isothiocyanatopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione
PubChem CID158910770
Molecular FormulaC28H44N8O4S2
Molecular Weight620.85 g/mol
Exact Mass620.29
IUPAC Nametert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isothiocyanatopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(N=C=S)CC1.S=C(n1ccnc1)n1ccnc1
InChIInChI=1S/C11H18N2O2S.C10H20N2O2.C7H6N4S/c1-11(2,3)15-10(14)13-6-4-9(5-7-13)12-8-16;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h9H,4-7H2,1-3H3;8H,4-7,11H2,1-3H3;1-6H
InChIKeyJGPQJPUEMXDDDW-UHFFFAOYSA-N
XLogP4.59
TPSA133.10 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.85
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isocyanatopiperidine-1-carboxylate;bis(tert-butyl 4-(2-oxo-1H-imidazol-3-yl)piperidine-1-carboxylate)
CID 161161216
tert-butyl 4-aminopiperidine-1-carboxylate;2-methylpyridine
CID 153338980
tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730192
tert-butyl (1R,5S)-7-(imidazole-1-carbonyl)-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 72697625
tert-butyl (3S)-3-(imidazole-1-carbonylamino)piperidine-1-carboxylate
CID 57462892
tert-butyl 4-(imidazol-1-ylmethyl)piperazine-1-carboxylate
CID 16740567
tert-butyl 4-[(3R)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
CID 34178457
tert-butyl 3-(4-aminopiperidine-1-carbonyl)piperidine-1-carboxylate
CID 50986434
(1-acetylpiperidin-4-yl)methyl imidazole-1-carboxylate
CID 135338878
tert-butyl (4S,5S)-4-amino-5-methylazepane-1-carboxylate
CID 124523400
tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
CID 103982002
tert-butyl 4-aminopiperidine-1-carboxylate;2-phenylethanol
CID 142239984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isothiocyanatopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione?
The IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isothiocyanatopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione (CID 158910770) is tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isothiocyanatopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione.
What is the SMILES notation for tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isothiocyanatopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione?
The canonical SMILES for tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isothiocyanatopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione is CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(N=C=S)CC1.S=C(n1ccnc1)n1ccnc1.
What is the InChIKey of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isothiocyanatopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione?
The InChIKey is JGPQJPUEMXDDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S.C10H20N2O2.C7H6N4S/c1-11(2,3)15-10(14)13-6-4-9(5-7-13)12-8-16;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;12-7(10-3-1-8-5-10)11-4-2-9-6-11/h9H,4-7H2,1-3H3;8H,4-7,11H2,1-3H3;1-6H.
What are the key properties of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isothiocyanatopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione?
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isothiocyanatopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione has a molecular weight of 620.85 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-isothiocyanatopiperidine-1-carboxylate;di(imidazol-1-yl)methanethione is sourced from PubChem (CID 158910770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).