(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propane-2-thiol

C23H30N2OS — CID 92764384

IUPAC(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propane-2-thiol
SMILESC=CCc1ccccc1OC[C@@H](S)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H30N2OS/c1-2-8-21-11-6-7-12-23(21)26-19-22(27)18-25-15-13-24(14-16-25)17-20-9-4-3-5-10-20/h2-7,9-12,22,27H,1,8,13-19H2/t22-/m0/s1
InChIKeyABEOVEOPJGXRFJ-QFIPXVFZSA-N
MW382.57 g/mol
LogP3.91
Rot. Bonds9

About (2S)-1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propane-2-thiol

(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propane-2-thiol (PubChem CID 92764384) has the molecular formula C23H30N2OS and a molecular weight of 382.57 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propane-2-thiol.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propane-2-thiol
PubChem CID92764384
Molecular FormulaC23H30N2OS
Molecular Weight382.57 g/mol
Exact Mass382.21
IUPAC Name(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propane-2-thiol
SMILESC=CCc1ccccc1OC[C@@H](S)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H30N2OS/c1-2-8-21-11-6-7-12-23(21)26-19-22(27)18-25-15-13-24(14-16-25)17-20-9-4-3-5-10-20/h2-7,9-12,22,27H,1,8,13-19H2/t22-/m0/s1
InChIKeyABEOVEOPJGXRFJ-QFIPXVFZSA-N
XLogP3.91
TPSA15.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2770396
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol
CID 3401114
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2770383
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol dichloride
CID 46863768
1-(1-benzyltetrazol-5-yl)sulfanyl-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 55435964
1-(4-benzylpiperazin-1-yl)propane-2-thiol
CID 88685831
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 6602951
1-[[4-(2-prop-2-enylphenoxy)phenyl]methyl]piperidin-4-amine
CID 39330616
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 138959643
1-(2,3-dihydroindol-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 138959543
(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 723040

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propane-2-thiol?
The IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propane-2-thiol (CID 92764384) is (2S)-1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propane-2-thiol.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propane-2-thiol?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propane-2-thiol is C=CCc1ccccc1OC[C@@H](S)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propane-2-thiol?
The InChIKey is ABEOVEOPJGXRFJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H30N2OS/c1-2-8-21-11-6-7-12-23(21)26-19-22(27)18-25-15-13-24(14-16-25)17-20-9-4-3-5-10-20/h2-7,9-12,22,27H,1,8,13-19H2/t22-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propane-2-thiol?
(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propane-2-thiol has a molecular weight of 382.57 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propane-2-thiol is sourced from PubChem (CID 92764384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).