4-[1-(disulfanyl)ethyl]-N-ethenyl-1-methylpiperazin-2-imine

C9H17N3S2 — CID 130347475

IUPAC4-[1-(disulfanyl)ethyl]-N-ethenyl-1-methylpiperazin-2-imine
SMILESC=C/N=C1\CN(C(C)SS)CCN1C
InChIInChI=1S/C9H17N3S2/c1-4-10-9-7-12(8(2)14-13)6-5-11(9)3/h4,8,13H,1,5-7H2,2-3H3/b10-9+
InChIKeyQSGNVBSSDFKDGY-MDZDMXLPSA-N
MW231.39 g/mol
LogP1.70
Rot. Bonds3

About 4-[1-(disulfanyl)ethyl]-N-ethenyl-1-methylpiperazin-2-imine

4-[1-(disulfanyl)ethyl]-N-ethenyl-1-methylpiperazin-2-imine (PubChem CID 130347475) has the molecular formula C9H17N3S2 and a molecular weight of 231.39 g/mol. Its IUPAC name is 4-[1-(disulfanyl)ethyl]-N-ethenyl-1-methylpiperazin-2-imine.

Molecular Properties

Compound Name4-[1-(disulfanyl)ethyl]-N-ethenyl-1-methylpiperazin-2-imine
PubChem CID130347475
Molecular FormulaC9H17N3S2
Molecular Weight231.39 g/mol
Exact Mass231.09
IUPAC Name4-[1-(disulfanyl)ethyl]-N-ethenyl-1-methylpiperazin-2-imine
SMILESC=C/N=C1\CN(C(C)SS)CCN1C
InChIInChI=1S/C9H17N3S2/c1-4-10-9-7-12(8(2)14-13)6-5-11(9)3/h4,8,13H,1,5-7H2,2-3H3/b10-9+
InChIKeyQSGNVBSSDFKDGY-MDZDMXLPSA-N
XLogP1.70
TPSA18.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-(disulfanyl)ethyl]-N-ethenyl-1-methylpiperazin-2-imine 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 4-[1-(disulfanyl)ethyl]-N-ethenyl-1-methylpiperazin-2-imine?
The IUPAC name of 4-[1-(disulfanyl)ethyl]-N-ethenyl-1-methylpiperazin-2-imine (CID 130347475) is 4-[1-(disulfanyl)ethyl]-N-ethenyl-1-methylpiperazin-2-imine.
What is the SMILES notation for 4-[1-(disulfanyl)ethyl]-N-ethenyl-1-methylpiperazin-2-imine?
The canonical SMILES for 4-[1-(disulfanyl)ethyl]-N-ethenyl-1-methylpiperazin-2-imine is C=C/N=C1\CN(C(C)SS)CCN1C.
What is the InChIKey of 4-[1-(disulfanyl)ethyl]-N-ethenyl-1-methylpiperazin-2-imine?
The InChIKey is QSGNVBSSDFKDGY-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H17N3S2/c1-4-10-9-7-12(8(2)14-13)6-5-11(9)3/h4,8,13H,1,5-7H2,2-3H3/b10-9+.
What are the key properties of 4-[1-(disulfanyl)ethyl]-N-ethenyl-1-methylpiperazin-2-imine?
4-[1-(disulfanyl)ethyl]-N-ethenyl-1-methylpiperazin-2-imine has a molecular weight of 231.39 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(disulfanyl)ethyl]-N-ethenyl-1-methylpiperazin-2-imine is sourced from PubChem (CID 130347475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).