[2-(4-methylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate

C8H16N4OS — CID 65212032

IUPAC[2-(4-methylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N1CCN(C)CC1
InChIInChI=1S/C8H16N4OS/c1-11-2-4-12(5-3-11)7(13)6-14-8(9)10/h2-6H2,1H3,(H3,9,10)
InChIKeyAGUUBEVTIKXLHL-UHFFFAOYSA-N
MW216.31 g/mol
LogP-0.61
Rot. Bonds2

About [2-(4-methylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate

[2-(4-methylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate (PubChem CID 65212032) has the molecular formula C8H16N4OS and a molecular weight of 216.31 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate
PubChem CID65212032
Molecular FormulaC8H16N4OS
Molecular Weight216.31 g/mol
Exact Mass216.10
IUPAC Name[2-(4-methylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N1CCN(C)CC1
InChIInChI=1S/C8H16N4OS/c1-11-2-4-12(5-3-11)7(13)6-14-8(9)10/h2-6H2,1H3,(H3,9,10)
InChIKeyAGUUBEVTIKXLHL-UHFFFAOYSA-N
XLogP-0.61
TPSA73.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 5-0.61
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 [2-(4-methylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate (CID 65212032) is [2-(4-methylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)N1CCN(C)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate?
The InChIKey is AGUUBEVTIKXLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4OS/c1-11-2-4-12(5-3-11)7(13)6-14-8(9)10/h2-6H2,1H3,(H3,9,10).
What are the key properties of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate?
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate has a molecular weight of 216.31 g/mol, XLogP of -0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 65212032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).