2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile

C26H23Cl2N3OS — CID 3496942

IUPAC2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(Cl)cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C26H23Cl2N3OS/c27-23-14-22(15-24(28)25(23)32-18-21-9-5-4-8-20(21)16-29)26(33)31-12-10-30(11-13-31)17-19-6-2-1-3-7-19/h1-9,14-15H,10-13,17-18H2
InChIKeyJLLURNGTRKGTSP-UHFFFAOYSA-N
MW496.46 g/mol
LogP5.94
Rot. Bonds6

About 2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile

2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile (PubChem CID 3496942) has the molecular formula C26H23Cl2N3OS and a molecular weight of 496.46 g/mol. Its IUPAC name is 2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile
PubChem CID3496942
Molecular FormulaC26H23Cl2N3OS
Molecular Weight496.46 g/mol
Exact Mass495.09
IUPAC Name2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1c(Cl)cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1Cl
InChIInChI=1S/C26H23Cl2N3OS/c27-23-14-22(15-24(28)25(23)32-18-21-9-5-4-8-20(21)16-29)26(33)31-12-10-30(11-13-31)17-19-6-2-1-3-7-19/h1-9,14-15H,10-13,17-18H2
InChIKeyJLLURNGTRKGTSP-UHFFFAOYSA-N
XLogP5.94
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.46
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,6-dichloro-4-(morpholine-4-carbothioyl)phenoxy]methyl]benzonitrile
CID 3881798
(4-benzylpiperazin-1-yl)-(3,5-dichloro-4-ethoxyphenyl)methanethione
CID 4003675
(4-benzylpiperazin-1-yl)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanethione
CID 126377915
[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 3909592
2-[(2,6-dichlorophenoxy)methyl]benzonitrile
CID 22688283
(4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione
CID 3390791
3-chloro-4-[(2-cyanophenyl)methoxy]benzoic acid
CID 45286796
(4-benzylpiperazin-1-yl)-(3-bromo-4,5-diethoxyphenyl)methanethione
CID 3913014
(4-benzylpiperazin-1-yl)-(3,4-dimethoxyphenyl)methanethione
CID 1291602
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 8693348
2-[[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]methyl]benzonitrile
CID 4264346
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile (CID 3496942) is 2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1c(Cl)cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1Cl.
What is the InChIKey of 2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile?
The InChIKey is JLLURNGTRKGTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3OS/c27-23-14-22(15-24(28)25(23)32-18-21-9-5-4-8-20(21)16-29)26(33)31-12-10-30(11-13-31)17-19-6-2-1-3-7-19/h1-9,14-15H,10-13,17-18H2.
What are the key properties of 2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile?
2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile has a molecular weight of 496.46 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-benzylpiperazine-1-carbothioyl)-2,6-dichlorophenoxy]methyl]benzonitrile is sourced from PubChem (CID 3496942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).