naphthalen-1-yl-[2-(piperazin-1-ylmethyl)phenyl]methanethiol

C22H24N2S — CID 22744873

IUPACnaphthalen-1-yl-[2-(piperazin-1-ylmethyl)phenyl]methanethiol
SMILESSC(c1ccccc1CN1CCNCC1)c1cccc2ccccc12
InChIInChI=1S/C22H24N2S/c25-22(21-11-5-8-17-6-1-3-9-19(17)21)20-10-4-2-7-18(20)16-24-14-12-23-13-15-24/h1-11,22-23,25H,12-16H2
InChIKeyOFNKFFCELYZAOO-UHFFFAOYSA-N
MW348.52 g/mol
LogP4.26
Rot. Bonds4

About naphthalen-1-yl-[2-(piperazin-1-ylmethyl)phenyl]methanethiol

naphthalen-1-yl-[2-(piperazin-1-ylmethyl)phenyl]methanethiol (PubChem CID 22744873) has the molecular formula C22H24N2S and a molecular weight of 348.52 g/mol. Its IUPAC name is naphthalen-1-yl-[2-(piperazin-1-ylmethyl)phenyl]methanethiol.

Molecular Properties

Compound Namenaphthalen-1-yl-[2-(piperazin-1-ylmethyl)phenyl]methanethiol
PubChem CID22744873
Molecular FormulaC22H24N2S
Molecular Weight348.52 g/mol
Exact Mass348.17
IUPAC Namenaphthalen-1-yl-[2-(piperazin-1-ylmethyl)phenyl]methanethiol
SMILESSC(c1ccccc1CN1CCNCC1)c1cccc2ccccc12
InChIInChI=1S/C22H24N2S/c25-22(21-11-5-8-17-6-1-3-9-19(17)21)20-10-4-2-7-18(20)16-24-14-12-23-13-15-24/h1-11,22-23,25H,12-16H2
InChIKeyOFNKFFCELYZAOO-UHFFFAOYSA-N
XLogP4.26
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(naphthalen-1-ylmethyl)-1,5-diazocane
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1-(2-naphthalen-1-ylpropyl)piperazine
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1,4-bis(naphthalen-1-ylmethyl)piperazine
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1-[[3-(difluoromethyl)-2-methoxyphenyl]methyl]piperazine
CID 117394079
1-[(1R)-1-naphthalen-1-ylprop-2-enyl]piperazine;dihydrochloride
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1-[(2-ethylphenyl)methyl]piperazine
CID 62415674
1-[[2-(2,2-difluoroethyl)phenyl]methyl]piperazine
CID 84701976
(2S)-2-naphthalen-1-yl-2-piperazin-1-ylethanol
CID 171183143
4-(piperazin-1-ylmethyl)naphthalen-1-ol
CID 82263156
8-(piperazin-1-ylmethyl)quinoline;dihydrochloride
CID 82025621
1-(1-naphthalen-1-yl-2-piperazin-1-ylethyl)cyclobutan-1-ol;dihydrochloride
CID 68855773

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[2-(piperazin-1-ylmethyl)phenyl]methanethiol?
The IUPAC name of naphthalen-1-yl-[2-(piperazin-1-ylmethyl)phenyl]methanethiol (CID 22744873) is naphthalen-1-yl-[2-(piperazin-1-ylmethyl)phenyl]methanethiol.
What is the SMILES notation for naphthalen-1-yl-[2-(piperazin-1-ylmethyl)phenyl]methanethiol?
The canonical SMILES for naphthalen-1-yl-[2-(piperazin-1-ylmethyl)phenyl]methanethiol is SC(c1ccccc1CN1CCNCC1)c1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl-[2-(piperazin-1-ylmethyl)phenyl]methanethiol?
The InChIKey is OFNKFFCELYZAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2S/c25-22(21-11-5-8-17-6-1-3-9-19(17)21)20-10-4-2-7-18(20)16-24-14-12-23-13-15-24/h1-11,22-23,25H,12-16H2.
What are the key properties of naphthalen-1-yl-[2-(piperazin-1-ylmethyl)phenyl]methanethiol?
naphthalen-1-yl-[2-(piperazin-1-ylmethyl)phenyl]methanethiol has a molecular weight of 348.52 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-[2-(piperazin-1-ylmethyl)phenyl]methanethiol is sourced from PubChem (CID 22744873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).