1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol

C22H27FN2OS — CID 3401114

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol
SMILESC=CCc1ccccc1OCC(S)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN2OS/c1-2-5-18-6-3-4-7-22(18)26-17-21(27)16-24-12-14-25(15-13-24)20-10-8-19(23)9-11-20/h2-4,6-11,21,27H,1,5,12-17H2
InChIKeyAZYGVVDETYHQBH-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.05
Rot. Bonds8

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol

1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol (PubChem CID 3401114) has the molecular formula C22H27FN2OS and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol
PubChem CID3401114
Molecular FormulaC22H27FN2OS
Molecular Weight386.54 g/mol
Exact Mass386.18
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol
SMILESC=CCc1ccccc1OCC(S)CN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN2OS/c1-2-5-18-6-3-4-7-22(18)26-17-21(27)16-24-12-14-25(15-13-24)20-10-8-19(23)9-11-20/h2-4,6-11,21,27H,1,5,12-17H2
InChIKeyAZYGVVDETYHQBH-UHFFFAOYSA-N
XLogP4.05
TPSA15.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.05
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'}

Analyze 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2770383
(2S)-1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propane-2-thiol
CID 92764384
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 6602951
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol dichloride
CID 46863768
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 138959643
1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2770396
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 29132325
(2R)-1-[4-(4-methylphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7066319
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxy-2-prop-2-enylphenoxy)propan-2-ol chloride
CID 53314590
1-(2,2-diphenylethyl)-4-(4-fluorophenyl)piperazine
CID 1376189
1-(2-tert-butylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 126476542
(2S)-1-[(2-fluorophenyl)methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1217435

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol (CID 3401114) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol is C=CCc1ccccc1OCC(S)CN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol?
The InChIKey is AZYGVVDETYHQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2OS/c1-2-5-18-6-3-4-7-22(18)26-17-21(27)16-24-12-14-25(15-13-24)20-10-8-19(23)9-11-20/h2-4,6-11,21,27H,1,5,12-17H2.
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol?
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol has a molecular weight of 386.54 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propane-2-thiol is sourced from PubChem (CID 3401114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).