N-benzyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide

C20H25N3OS — CID 2479766

IUPACN-benzyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide
SMILESCCOc1ccccc1N1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C20H25N3OS/c1-2-24-19-11-7-6-10-18(19)22-12-14-23(15-13-22)20(25)21-16-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3,(H,21,25)
InChIKeyHXTWTMMGBWIRIG-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.28
Rot. Bonds5

About N-benzyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide

N-benzyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide (PubChem CID 2479766) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is N-benzyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide
PubChem CID2479766
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC NameN-benzyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide
SMILESCCOc1ccccc1N1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C20H25N3OS/c1-2-24-19-11-7-6-10-18(19)22-12-14-23(15-13-22)20(25)21-16-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3,(H,21,25)
InChIKeyHXTWTMMGBWIRIG-UHFFFAOYSA-N
XLogP3.28
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Ethoxyphenyl)piperazine
CID 83357
1-[2-(Propan-2-yloxy)phenyl]piperazine
CID 10944016
1-(2-(Benzyloxy)phenyl)piperazine
CID 22615724
Piperazine, 1-(2-methoxyphenyl)-4-(2-phenylethyl)-
CID 3826471
1-((2,6-Dimethylphenoxy)propyl)-4-(2-methoxyphenyl)piperazine hydrochloride
CID 54598062
1-(2-Phenoxyphenyl)piperazine
CID 12996705
1-(2-Butoxyphenyl)piperazine
CID 14479837
1-(2-(Phenoxymethyl)phenyl)piperazine
CID 45483466
1-[4-(4-Fluoro-phenyl)-butyl]-4-(2-methoxy-phenyl)-piperazine
CID 10593421
N-[2-[4-(2-Methoxyphenyl)-1-piperazinyl]ethyl]-cyclohexanecarbothioamide
CID 10784832
4-(2-Benzylamino-ethoxy)-1,3-dihydro-benzoimidazole-2-thione
CID 9817774
1-(2-Methoxyphenyl)-4-(4-phenylbutyl)piperazine
CID 44276571

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-benzyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide (CID 2479766) is N-benzyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide is CCOc1ccccc1N1CCN(C(=S)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is HXTWTMMGBWIRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-2-24-19-11-7-6-10-18(19)22-12-14-23(15-13-22)20(25)21-16-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3,(H,21,25).
What are the key properties of N-benzyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide?
N-benzyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 355.51 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2479766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).