2-[4-(1H-indol-3-yl)piperazin-2-yl]ethanethiol

C14H19N3S — CID 118146233

IUPAC2-[4-(1H-indol-3-yl)piperazin-2-yl]ethanethiol
SMILESSCCC1CN(c2c[nH]c3ccccc23)CCN1
InChIInChI=1S/C14H19N3S/c18-8-5-11-10-17(7-6-15-11)14-9-16-13-4-2-1-3-12(13)14/h1-4,9,11,15-16,18H,5-8,10H2
InChIKeyNLISCCYSDHJPJK-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.27
Rot. Bonds3

About 2-[4-(1H-indol-3-yl)piperazin-2-yl]ethanethiol

2-[4-(1H-indol-3-yl)piperazin-2-yl]ethanethiol (PubChem CID 118146233) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-[4-(1H-indol-3-yl)piperazin-2-yl]ethanethiol.

Molecular Properties

Compound Name2-[4-(1H-indol-3-yl)piperazin-2-yl]ethanethiol
PubChem CID118146233
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name2-[4-(1H-indol-3-yl)piperazin-2-yl]ethanethiol
SMILESSCCC1CN(c2c[nH]c3ccccc23)CCN1
InChIInChI=1S/C14H19N3S/c18-8-5-11-10-17(7-6-15-11)14-9-16-13-4-2-1-3-12(13)14/h1-4,9,11,15-16,18H,5-8,10H2
InChIKeyNLISCCYSDHJPJK-UHFFFAOYSA-N
XLogP2.27
TPSA31.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(aminodiazenyl)methyl]piperazin-1-yl]-1H-indole
CID 118146319
3-piperazin-1-yl-1H-indole
CID 19379845
3-piperazin-1-yl-1H-indole;dihydrochloride
CID 172915789
3-[[(2S)-piperazin-2-yl]methyl]-1H-indole
CID 59208274
3-(piperazin-2-ylmethyl)-1H-indole;dihydrochloride
CID 140992063
1-[2-(methoxymethyl)phenyl]-3-propylpiperazine
CID 64925936
3-ethyl-1-(2-fluorophenyl)piperazine
CID 64924612
3-[1-(2-pyrrolidin-2-ylethyl)piperidin-4-yl]-1H-indole
CID 67426458
(3S)-3-ethyl-1-(2-methylsulfanylphenyl)piperazine
CID 58996610
2-[4-(1H-indol-3-yl)piperidin-1-yl]ethanethiol
CID 116997210
1-(1H-indol-3-yl)pyrrolidine-2-carbaldehyde
CID 174747478
4-[4-[3-(1H-indol-3-ylmethyl)piperazin-1-yl]but-2-ynyl]morpholine
CID 142644923

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-3-yl)piperazin-2-yl]ethanethiol?
The IUPAC name of 2-[4-(1H-indol-3-yl)piperazin-2-yl]ethanethiol (CID 118146233) is 2-[4-(1H-indol-3-yl)piperazin-2-yl]ethanethiol.
What is the SMILES notation for 2-[4-(1H-indol-3-yl)piperazin-2-yl]ethanethiol?
The canonical SMILES for 2-[4-(1H-indol-3-yl)piperazin-2-yl]ethanethiol is SCCC1CN(c2c[nH]c3ccccc23)CCN1.
What is the InChIKey of 2-[4-(1H-indol-3-yl)piperazin-2-yl]ethanethiol?
The InChIKey is NLISCCYSDHJPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c18-8-5-11-10-17(7-6-15-11)14-9-16-13-4-2-1-3-12(13)14/h1-4,9,11,15-16,18H,5-8,10H2.
What are the key properties of 2-[4-(1H-indol-3-yl)piperazin-2-yl]ethanethiol?
2-[4-(1H-indol-3-yl)piperazin-2-yl]ethanethiol has a molecular weight of 261.39 g/mol, XLogP of 2.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-3-yl)piperazin-2-yl]ethanethiol is sourced from PubChem (CID 118146233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).