2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile

C12H15N3S — CID 135177597

IUPAC2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCN(S)CC1
InChIInChI=1S/C12H15N3S/c13-9-11-3-1-2-4-12(11)10-14-5-7-15(16)8-6-14/h1-4,16H,5-8,10H2
InChIKeyDPEYSGNPFSTXBC-UHFFFAOYSA-N
MW233.34 g/mol
LogP1.52
Rot. Bonds2

About 2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile

2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 135177597) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
PubChem CID135177597
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCN(S)CC1
InChIInChI=1S/C12H15N3S/c13-9-11-3-1-2-4-12(11)10-14-5-7-15(16)8-6-14/h1-4,16H,5-8,10H2
InChIKeyDPEYSGNPFSTXBC-UHFFFAOYSA-N
XLogP1.52
TPSA30.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 8693348
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344633
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile
CID 63339171
1-[(2-chlorophenyl)methyl]-4-sulfanylpiperazine
CID 135200099
2-[[4-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 56702172
2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile
CID 63609164
2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 70729328
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8691959
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid
CID 79608348

Frequently Asked Questions

What is the IUPAC name of 2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile (CID 135177597) is 2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile is N#Cc1ccccc1CN1CCN(S)CC1.
What is the InChIKey of 2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is DPEYSGNPFSTXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c13-9-11-3-1-2-4-12(11)10-14-5-7-15(16)8-6-14/h1-4,16H,5-8,10H2.
What are the key properties of 2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile?
2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 233.34 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 135177597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).