[2-(4-methylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate

C8H17N5OS — CID 77060849

IUPAC[2-(4-methylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESCN1CCN(C(=O)CSC(N)=NN)CC1
InChIInChI=1S/C8H17N5OS/c1-12-2-4-13(5-3-12)7(14)6-15-8(9)11-10/h2-6,10H2,1H3,(H2,9,11)
InChIKeyGRMSCYRQHNFOJP-UHFFFAOYSA-N
MW231.32 g/mol
LogP-1.32
Rot. Bonds2

About [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate

[2-(4-methylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate (PubChem CID 77060849) has the molecular formula C8H17N5OS and a molecular weight of 231.32 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate
PubChem CID77060849
Molecular FormulaC8H17N5OS
Molecular Weight231.32 g/mol
Exact Mass231.12
IUPAC Name[2-(4-methylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESCN1CCN(C(=O)CSC(N)=NN)CC1
InChIInChI=1S/C8H17N5OS/c1-12-2-4-13(5-3-12)7(14)6-15-8(9)11-10/h2-6,10H2,1H3,(H2,9,11)
InChIKeyGRMSCYRQHNFOJP-UHFFFAOYSA-N
XLogP-1.32
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate (CID 77060849) is [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate is CN1CCN(C(=O)CSC(N)=NN)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate?
The InChIKey is GRMSCYRQHNFOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5OS/c1-12-2-4-13(5-3-12)7(14)6-15-8(9)11-10/h2-6,10H2,1H3,(H2,9,11).
What are the key properties of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate?
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate has a molecular weight of 231.32 g/mol, XLogP of -1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77060849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).