sodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate

C23H47N4NaO6S2 — CID 159873365

IUPACsodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate
SMILESCC(C)(C)OC(=O)N1CCC(CS)CC1.O.[H]/N=C(\N)SCC1CCN(C(=O)OC(C)(C)C)CC1.[Na+].[OH-]
InChIInChI=1S/C12H23N3O2S.C11H21NO2S.Na.2H2O/c1-12(2,3)17-11(16)15-6-4-9(5-7-15)8-18-10(13)14;1-11(2,3)14-10(13)12-6-4-9(8-15)5-7-12;;;/h9H,4-8H2,1-3H3,(H3,13,14);9,15H,4-8H2,1-3H3;;2*1H2/q;;+1;;/p-1
InChIKeyGIBBIGYJXVEMEH-UHFFFAOYSA-M
MW562.78 g/mol
LogP0.83
Rot. Bonds3

About sodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate

sodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate (PubChem CID 159873365) has the molecular formula C23H47N4NaO6S2 and a molecular weight of 562.78 g/mol. Its IUPAC name is sodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate.

Molecular Properties

Compound Namesodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate
PubChem CID159873365
Molecular FormulaC23H47N4NaO6S2
Molecular Weight562.78 g/mol
Exact Mass562.28
IUPAC Namesodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate
SMILESCC(C)(C)OC(=O)N1CCC(CS)CC1.O.[H]/N=C(\N)SCC1CCN(C(=O)OC(C)(C)C)CC1.[Na+].[OH-]
InChIInChI=1S/C12H23N3O2S.C11H21NO2S.Na.2H2O/c1-12(2,3)17-11(16)15-6-4-9(5-7-15)8-18-10(13)14;1-11(2,3)14-10(13)12-6-4-9(8-15)5-7-12;;;/h9H,4-8H2,1-3H3,(H3,13,14);9,15H,4-8H2,1-3H3;;2*1H2/q;;+1;;/p-1
InChIKeyGIBBIGYJXVEMEH-UHFFFAOYSA-M
XLogP0.83
TPSA170.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.78
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(acetylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 161023381
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate
CID 58257491
tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
CID 21087276
tert-butyl 4-(3-carbamimidoylsulfanylpropyl)piperazine-1-carboxylate
CID 118887382
tert-butyl 4-[[[(Z)-3-amino-3-iminoprop-1-enyl]amino]methyl]piperidine-1-carboxylate
CID 155281905
tert-butyl 4-(2-amino-2-cyclopropylethyl)piperidine-1-carboxylate
CID 115050049
tert-butyl 4-(3-hydroxy-2-oxopropyl)piperidine-1-carboxylate
CID 90046892
tert-butyl 4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]piperidine-1-carboxylate
CID 79699892
tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate
CID 83488593
tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate
CID 91097906
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate?
The IUPAC name of sodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate (CID 159873365) is sodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate.
What is the SMILES notation for sodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate?
The canonical SMILES for sodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate is CC(C)(C)OC(=O)N1CCC(CS)CC1.O.[H]/N=C(\N)SCC1CCN(C(=O)OC(C)(C)C)CC1.[Na+].[OH-].
What is the InChIKey of sodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate?
The InChIKey is GIBBIGYJXVEMEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23N3O2S.C11H21NO2S.Na.2H2O/c1-12(2,3)17-11(16)15-6-4-9(5-7-15)8-18-10(13)14;1-11(2,3)14-10(13)12-6-4-9(8-15)5-7-12;;;/h9H,4-8H2,1-3H3,(H3,13,14);9,15H,4-8H2,1-3H3;;2*1H2/q;;+1;;/p-1.
What are the key properties of sodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate?
sodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate has a molecular weight of 562.78 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl 4-(carbamimidoylsulfanylmethyl)piperidine-1-carboxylate;tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate;hydroxide;hydrate is sourced from PubChem (CID 159873365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).