[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate

C10H19N3OS — CID 47146460

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C10H19N3OS/c1-7-3-8(2)5-13(4-7)9(14)6-15-10(11)12/h7-8H,3-6H2,1-2H3,(H3,11,12)
InChIKeyIDIQCZJKNJMMKP-UHFFFAOYSA-N
MW229.35 g/mol
LogP1.12
Rot. Bonds2

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate (PubChem CID 47146460) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate
PubChem CID47146460
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C10H19N3OS/c1-7-3-8(2)5-13(4-7)9(14)6-15-10(11)12/h7-8H,3-6H2,1-2H3,(H3,11,12)
InChIKeyIDIQCZJKNJMMKP-UHFFFAOYSA-N
XLogP1.12
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate (CID 47146460) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)N1CC(C)CC(C)C1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate?
The InChIKey is IDIQCZJKNJMMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-7-3-8(2)5-13(4-7)9(14)6-15-10(11)12/h7-8H,3-6H2,1-2H3,(H3,11,12).
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate has a molecular weight of 229.35 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 47146460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).