2-[(4-butan-2-ylpiperazin-1-yl)methyl]prop-2-ene-1-thiol

C12H24N2S — CID 103073161

IUPAC2-[(4-butan-2-ylpiperazin-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCN(C(C)CC)CC1
InChIInChI=1S/C12H24N2S/c1-4-12(3)14-7-5-13(6-8-14)9-11(2)10-15/h12,15H,2,4-10H2,1,3H3
InChIKeyPSZPZAUIPQVWOR-UHFFFAOYSA-N
MW228.40 g/mol
LogP1.89
Rot. Bonds5

About 2-[(4-butan-2-ylpiperazin-1-yl)methyl]prop-2-ene-1-thiol

2-[(4-butan-2-ylpiperazin-1-yl)methyl]prop-2-ene-1-thiol (PubChem CID 103073161) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 2-[(4-butan-2-ylpiperazin-1-yl)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(4-butan-2-ylpiperazin-1-yl)methyl]prop-2-ene-1-thiol
PubChem CID103073161
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name2-[(4-butan-2-ylpiperazin-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCN(C(C)CC)CC1
InChIInChI=1S/C12H24N2S/c1-4-12(3)14-7-5-13(6-8-14)9-11(2)10-15/h12,15H,2,4-10H2,1,3H3
InChIKeyPSZPZAUIPQVWOR-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
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

1-(2-Methylprop-2-enyl)-4-propan-2-ylpiperazine
CID 131161501
4-(4-Butan-2-ylpiperazin-1-yl)but-2-ene-1-thiol
CID 80007258
4-(4-Ethyl-3-methylpiperazin-1-yl)but-2-ene-1-thiol
CID 80007844
4-(3,4-Dimethylpiperazin-1-yl)but-2-ene-1-thiol
CID 80008387
4-(3-Ethyl-4-methylpiperazin-1-yl)but-2-ene-1-thiol
CID 80018076
4-(3,3,4-Trimethylpiperazin-1-yl)but-2-ene-1-thiol
CID 80018305
4-(4-Propan-2-ylpiperazin-1-yl)but-2-ene-1-thiol
CID 80024521
(2S,6R)-2,6-dimethyl-1,4-bis(2-methylprop-2-enyl)piperazine
CID 99832759
(2S,6S)-2,6-dimethyl-1,4-bis(2-methylprop-2-enyl)piperazine
CID 99832760
(2R,6R)-2,6-dimethyl-1,4-bis(2-methylprop-2-enyl)piperazine
CID 99832761
2-[(3,4-Dimethylpiperazin-1-yl)methyl]prop-2-ene-1-thiol
CID 103073159
2-[[Methyl-(1-methylpiperidin-3-yl)amino]methyl]prop-2-ene-1-thiol
CID 103073160

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]prop-2-ene-1-thiol (CID 103073161) is 2-[(4-butan-2-ylpiperazin-1-yl)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(4-butan-2-ylpiperazin-1-yl)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(4-butan-2-ylpiperazin-1-yl)methyl]prop-2-ene-1-thiol is C=C(CS)CN1CCN(C(C)CC)CC1.
What is the InChIKey of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]prop-2-ene-1-thiol?
The InChIKey is PSZPZAUIPQVWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-4-12(3)14-7-5-13(6-8-14)9-11(2)10-15/h12,15H,2,4-10H2,1,3H3.
What are the key properties of 2-[(4-butan-2-ylpiperazin-1-yl)methyl]prop-2-ene-1-thiol?
2-[(4-butan-2-ylpiperazin-1-yl)methyl]prop-2-ene-1-thiol has a molecular weight of 228.40 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylpiperazin-1-yl)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).