2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol

C19H23ClN2S — CID 123286407

IUPAC2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol
SMILESSCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H23ClN2S/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)22-12-10-21(11-13-22)14-15-23/h1-9,19,23H,10-15H2
InChIKeyOTKPYJCAVJJVNZ-UHFFFAOYSA-N
MW346.93 g/mol
LogP3.98
Rot. Bonds5

About 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol

2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol (PubChem CID 123286407) has the molecular formula C19H23ClN2S and a molecular weight of 346.93 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol
PubChem CID123286407
Molecular FormulaC19H23ClN2S
Molecular Weight346.93 g/mol
Exact Mass346.13
IUPAC Name2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol
SMILESSCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H23ClN2S/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)22-12-10-21(11-13-22)14-15-23/h1-9,19,23H,10-15H2
InChIKeyOTKPYJCAVJJVNZ-UHFFFAOYSA-N
XLogP3.98
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.93
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 19922955
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;1-[(4-chlorophenyl)-phenylmethyl]-4-propylpiperazine;ethane
CID 144798702
3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propan-1-amine
CID 174296137
2-[4-[(S)-[4-(4-chlorophenyl)phenyl]-phenylmethyl]piperazin-1-yl]ethanol
CID 10250805
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol
CID 19933782
7-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-1-azabicyclo[2.2.1]hept-4(7)-ene
CID 57116597
1-[(4-chlorophenyl)-phenylmethyl]-4-[2-(2-methylpropoxy)ethyl]piperazine;ethane
CID 170602345
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-propan-2-ylpiperazine
CID 118119340
2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]acetamide
CID 92573658
1-benzhydryl-4-(3-chloropropyl)piperazine
CID 10936372
1-[(4-chlorophenyl)-phenylmethyl]-4-[(4-methylphenyl)methyl]piperazine;dihydrochloride
CID 171382098
(E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol
CID 66918222

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol?
The IUPAC name of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol (CID 123286407) is 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol?
The canonical SMILES for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol is SCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol?
The InChIKey is OTKPYJCAVJJVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2S/c20-18-8-6-17(7-9-18)19(16-4-2-1-3-5-16)22-12-10-21(11-13-22)14-15-23/h1-9,19,23H,10-15H2.
What are the key properties of 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol?
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol has a molecular weight of 346.93 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethanethiol is sourced from PubChem (CID 123286407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).