2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol

C12H24N2S — CID 103073162

IUPAC2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCN(CC(C)C)CC1
InChIInChI=1S/C12H24N2S/c1-11(2)8-13-4-6-14(7-5-13)9-12(3)10-15/h11,15H,3-10H2,1-2H3
InChIKeyIJNUFZXJTRYOQX-UHFFFAOYSA-N
MW228.40 g/mol
LogP1.75
Rot. Bonds5

About 2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol

2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol (PubChem CID 103073162) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol
PubChem CID103073162
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCN(CC(C)C)CC1
InChIInChI=1S/C12H24N2S/c1-11(2)8-13-4-6-14(7-5-13)9-12(3)10-15/h11,15H,3-10H2,1-2H3
InChIKeyIJNUFZXJTRYOQX-UHFFFAOYSA-N
XLogP1.75
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 51.75
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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Related Compounds

2-[[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol
CID 103073341
1-[4-(2-Methylpropyl)piperazin-1-yl]ethanethiol
CID 135196282
2-Methyl-1-(4-methylpiperazin-1-yl)propane-1-thiol
CID 144828497
3-[4-[2-(Dimethylamino)ethyl]piperazin-1-yl]-2-methylpropane-1-thiol
CID 80007550
3-[4-(2-Methylpropyl)piperazin-1-yl]propane-1-thiol
CID 80007687
2-[4-(2-Methylpropyl)piperazin-1-yl]ethanethiol
CID 80007971
2-Methyl-3-[4-(2-methylpropyl)piperazin-1-yl]propane-1-thiol
CID 80008656
4-[4-(2-Methylpropyl)piperazin-1-yl]but-2-ene-1-thiol
CID 80008942
3-(4-Ethylpiperazin-1-yl)-2-methylpropane-1-thiol
CID 80017488
2-Methyl-3-(4-methylpiperazin-1-yl)propane-1-thiol
CID 80017572
2-Methyl-3-(4-propylpiperazin-1-yl)propane-1-thiol
CID 80018038
(E)-4-(4-propylpiperazin-1-yl)but-2-ene-1-thiol
CID 80018369

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol (CID 103073162) is 2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol is C=C(CS)CN1CCN(CC(C)C)CC1.
What is the InChIKey of 2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol?
The InChIKey is IJNUFZXJTRYOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-11(2)8-13-4-6-14(7-5-13)9-12(3)10-15/h11,15H,3-10H2,1-2H3.
What are the key properties of 2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol?
2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol has a molecular weight of 228.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).