2-[(4-methylpiperazin-1-yl)amino]ethanethiol

C7H17N3S — CID 57053298

IUPAC2-[(4-methylpiperazin-1-yl)amino]ethanethiol
SMILESCN1CCN(NCCS)CC1
InChIInChI=1S/C7H17N3S/c1-9-3-5-10(6-4-9)8-2-7-11/h8,11H,2-7H2,1H3
InChIKeyUBGDDHHNPVMWOE-UHFFFAOYSA-N
MW175.30 g/mol
LogP-0.33
Rot. Bonds3

About 2-[(4-methylpiperazin-1-yl)amino]ethanethiol

2-[(4-methylpiperazin-1-yl)amino]ethanethiol (PubChem CID 57053298) has the molecular formula C7H17N3S and a molecular weight of 175.30 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)amino]ethanethiol.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)amino]ethanethiol
PubChem CID57053298
Molecular FormulaC7H17N3S
Molecular Weight175.30 g/mol
Exact Mass175.11
IUPAC Name2-[(4-methylpiperazin-1-yl)amino]ethanethiol
SMILESCN1CCN(NCCS)CC1
InChIInChI=1S/C7H17N3S/c1-9-3-5-10(6-4-9)8-2-7-11/h8,11H,2-7H2,1H3
InChIKeyUBGDDHHNPVMWOE-UHFFFAOYSA-N
XLogP-0.33
TPSA18.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)amino]ethanethiol?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)amino]ethanethiol (CID 57053298) is 2-[(4-methylpiperazin-1-yl)amino]ethanethiol.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)amino]ethanethiol?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)amino]ethanethiol is CN1CCN(NCCS)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)amino]ethanethiol?
The InChIKey is UBGDDHHNPVMWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3S/c1-9-3-5-10(6-4-9)8-2-7-11/h8,11H,2-7H2,1H3.
What are the key properties of 2-[(4-methylpiperazin-1-yl)amino]ethanethiol?
2-[(4-methylpiperazin-1-yl)amino]ethanethiol has a molecular weight of 175.30 g/mol, XLogP of -0.33, 3 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)amino]ethanethiol is sourced from PubChem (CID 57053298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).