[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate;dihydrochloride

C13H26Cl2N4OS — CID 3088197

IUPAC[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)SC(CN1CCCCC1)CN1CCCC1=O
InChIInChI=1S/C13H24N4OS.2ClH/c14-13(15)19-11(9-16-6-2-1-3-7-16)10-17-8-4-5-12(17)18;;/h11H,1-10H2,(H3,14,15);2*1H
InChIKeySZSUCZXKVXSNJK-UHFFFAOYSA-N
MW357.35 g/mol
LogP1.93
Rot. Bonds5

About [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate;dihydrochloride

[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate;dihydrochloride (PubChem CID 3088197) has the molecular formula C13H26Cl2N4OS and a molecular weight of 357.35 g/mol. Its IUPAC name is [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate;dihydrochloride.

Molecular Properties

Compound Name[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate;dihydrochloride
PubChem CID3088197
Molecular FormulaC13H26Cl2N4OS
Molecular Weight357.35 g/mol
Exact Mass356.12
IUPAC Name[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)SC(CN1CCCCC1)CN1CCCC1=O
InChIInChI=1S/C13H24N4OS.2ClH/c14-13(15)19-11(9-16-6-2-1-3-7-16)10-17-8-4-5-12(17)18;;/h11H,1-10H2,(H3,14,15);2*1H
InChIKeySZSUCZXKVXSNJK-UHFFFAOYSA-N
XLogP1.93
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate;dihydrochloride?
The IUPAC name of [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate;dihydrochloride (CID 3088197) is [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate;dihydrochloride.
What is the SMILES notation for [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate;dihydrochloride?
The canonical SMILES for [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate;dihydrochloride is Cl.Cl.[H]/N=C(\N)SC(CN1CCCCC1)CN1CCCC1=O.
What is the InChIKey of [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate;dihydrochloride?
The InChIKey is SZSUCZXKVXSNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4OS.2ClH/c14-13(15)19-11(9-16-6-2-1-3-7-16)10-17-8-4-5-12(17)18;;/h11H,1-10H2,(H3,14,15);2*1H.
What are the key properties of [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate;dihydrochloride?
[1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate;dihydrochloride has a molecular weight of 357.35 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-oxopyrrolidin-1-yl)-3-piperidin-1-ylpropan-2-yl] carbamimidothioate;dihydrochloride is sourced from PubChem (CID 3088197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).