4-[(3-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide

C24H32ClN3O2S — CID 19289555

IUPAC4-[(3-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide
SMILESCCOc1ccc(CCNC(=S)N2CCN(Cc3cccc(Cl)c3)CC2)cc1OCC
InChIInChI=1S/C24H32ClN3O2S/c1-3-29-22-9-8-19(17-23(22)30-4-2)10-11-26-24(31)28-14-12-27(13-15-28)18-20-6-5-7-21(25)16-20/h5-9,16-17H,3-4,10-15,18H2,1-2H3,(H,26,31)
InChIKeyKGKAHJXVEYSPMB-UHFFFAOYSA-N
MW462.06 g/mol
LogP4.37
Rot. Bonds9

About 4-[(3-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide

4-[(3-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide (PubChem CID 19289555) has the molecular formula C24H32ClN3O2S and a molecular weight of 462.06 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide
PubChem CID19289555
Molecular FormulaC24H32ClN3O2S
Molecular Weight462.06 g/mol
Exact Mass461.19
IUPAC Name4-[(3-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide
SMILESCCOc1ccc(CCNC(=S)N2CCN(Cc3cccc(Cl)c3)CC2)cc1OCC
InChIInChI=1S/C24H32ClN3O2S/c1-3-29-22-9-8-19(17-23(22)30-4-2)10-11-26-24(31)28-14-12-27(13-15-28)18-20-6-5-7-21(25)16-20/h5-9,16-17H,3-4,10-15,18H2,1-2H3,(H,26,31)
InChIKeyKGKAHJXVEYSPMB-UHFFFAOYSA-N
XLogP4.37
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.06
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 19574564
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 2957736
N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289602
2-(3-chlorophenoxy)-N-[2-(3,4-diethoxyphenyl)ethyl]acetamide
CID 7818885
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide
CID 2954701
4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 2957065
1-[(3-chlorophenyl)methyl]-4-[(4-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366705
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 11222686
N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289440
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108891954
N-[(3-chlorophenyl)methyl]-4-[(2-ethoxyphenyl)methyl]piperazine-1-carboxamide
CID 110357396

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide (CID 19289555) is 4-[(3-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide is CCOc1ccc(CCNC(=S)N2CCN(Cc3cccc(Cl)c3)CC2)cc1OCC.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide?
The InChIKey is KGKAHJXVEYSPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O2S/c1-3-29-22-9-8-19(17-23(22)30-4-2)10-11-26-24(31)28-14-12-27(13-15-28)18-20-6-5-7-21(25)16-20/h5-9,16-17H,3-4,10-15,18H2,1-2H3,(H,26,31).
What are the key properties of 4-[(3-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide?
4-[(3-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide has a molecular weight of 462.06 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19289555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).