2-[4-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]propane-1-thiol

C19H29FN2S — CID 166981517

IUPAC2-[4-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]propane-1-thiol
SMILESCC(CS)C1CCC(N2CCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C19H29FN2S/c1-15(14-23)16-2-6-18(7-3-16)21-10-12-22(13-11-21)19-8-4-17(20)5-9-19/h4-5,8-9,15-16,18,23H,2-3,6-7,10-14H2,1H3
InChIKeyOIHMIAADZJHJGF-UHFFFAOYSA-N
MW336.52 g/mol
LogP4.07
Rot. Bonds4

About 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]propane-1-thiol

2-[4-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]propane-1-thiol (PubChem CID 166981517) has the molecular formula C19H29FN2S and a molecular weight of 336.52 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]propane-1-thiol.

Molecular Properties

Compound Name2-[4-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]propane-1-thiol
PubChem CID166981517
Molecular FormulaC19H29FN2S
Molecular Weight336.52 g/mol
Exact Mass336.20
IUPAC Name2-[4-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]propane-1-thiol
SMILESCC(CS)C1CCC(N2CCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C19H29FN2S/c1-15(14-23)16-2-6-18(7-3-16)21-10-12-22(13-11-21)19-8-4-17(20)5-9-19/h4-5,8-9,15-16,18,23H,2-3,6-7,10-14H2,1H3
InChIKeyOIHMIAADZJHJGF-UHFFFAOYSA-N
XLogP4.07
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]propane-1-thiol?
The IUPAC name of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]propane-1-thiol (CID 166981517) is 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]propane-1-thiol.
What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]propane-1-thiol?
The canonical SMILES for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]propane-1-thiol is CC(CS)C1CCC(N2CCN(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]propane-1-thiol?
The InChIKey is OIHMIAADZJHJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN2S/c1-15(14-23)16-2-6-18(7-3-16)21-10-12-22(13-11-21)19-8-4-17(20)5-9-19/h4-5,8-9,15-16,18,23H,2-3,6-7,10-14H2,1H3.
What are the key properties of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]propane-1-thiol?
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]propane-1-thiol has a molecular weight of 336.52 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]propane-1-thiol is sourced from PubChem (CID 166981517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).