5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline

C12H19N3S — CID 176669325

IUPAC5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline
SMILESCSc1ccc(N2CCN(C)CC2)cc1N
InChIInChI=1S/C12H19N3S/c1-14-5-7-15(8-6-14)10-3-4-12(16-2)11(13)9-10/h3-4,9H,5-8,13H2,1-2H3
InChIKeyLCJPBJPHIXNRNS-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.74
Rot. Bonds2

About 5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline

5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline (PubChem CID 176669325) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline
PubChem CID176669325
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline
SMILESCSc1ccc(N2CCN(C)CC2)cc1N
InChIInChI=1S/C12H19N3S/c1-14-5-7-15(8-6-14)10-3-4-12(16-2)11(13)9-10/h3-4,9H,5-8,13H2,1-2H3
InChIKeyLCJPBJPHIXNRNS-UHFFFAOYSA-N
XLogP1.74
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline?
The IUPAC name of 5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline (CID 176669325) is 5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline is CSc1ccc(N2CCN(C)CC2)cc1N.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline?
The InChIKey is LCJPBJPHIXNRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-14-5-7-15(8-6-14)10-3-4-12(16-2)11(13)9-10/h3-4,9H,5-8,13H2,1-2H3.
What are the key properties of 5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline?
5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline has a molecular weight of 237.37 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)-2-methylsulfanylaniline is sourced from PubChem (CID 176669325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).