2-[(3,3,4-trimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol

C11H22N2S — CID 103073182

IUPAC2-[(3,3,4-trimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCN(C)C(C)(C)C1
InChIInChI=1S/C11H22N2S/c1-10(8-14)7-13-6-5-12(4)11(2,3)9-13/h14H,1,5-9H2,2-4H3
InChIKeyHZXSXDRJNKDTPT-UHFFFAOYSA-N
MW214.38 g/mol
LogP1.50
Rot. Bonds3

About 2-[(3,3,4-trimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol

2-[(3,3,4-trimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol (PubChem CID 103073182) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 2-[(3,3,4-trimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(3,3,4-trimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol
PubChem CID103073182
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name2-[(3,3,4-trimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCN(C)C(C)(C)C1
InChIInChI=1S/C11H22N2S/c1-10(8-14)7-13-6-5-12(4)11(2,3)9-13/h14H,1,5-9H2,2-4H3
InChIKeyHZXSXDRJNKDTPT-UHFFFAOYSA-N
XLogP1.50
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3,4-trimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(3,3,4-trimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol (CID 103073182) is 2-[(3,3,4-trimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(3,3,4-trimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(3,3,4-trimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol is C=C(CS)CN1CCN(C)C(C)(C)C1.
What is the InChIKey of 2-[(3,3,4-trimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol?
The InChIKey is HZXSXDRJNKDTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-10(8-14)7-13-6-5-12(4)11(2,3)9-13/h14H,1,5-9H2,2-4H3.
What are the key properties of 2-[(3,3,4-trimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol?
2-[(3,3,4-trimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol has a molecular weight of 214.38 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3,4-trimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).