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

C24H31Cl2N3O2S — CID 19574564

IUPAC4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide
SMILESCCOc1ccc(CCNC(=S)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1OCC
InChIInChI=1S/C24H31Cl2N3O2S/c1-3-30-22-8-6-18(16-23(22)31-4-2)9-10-27-24(32)29-13-11-28(12-14-29)17-19-5-7-20(25)21(26)15-19/h5-8,15-16H,3-4,9-14,17H2,1-2H3,(H,27,32)
InChIKeyLFGVKFNORQAFCU-UHFFFAOYSA-N
MW496.50 g/mol
LogP5.03
Rot. Bonds9

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

4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide (PubChem CID 19574564) has the molecular formula C24H31Cl2N3O2S and a molecular weight of 496.50 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide
PubChem CID19574564
Molecular FormulaC24H31Cl2N3O2S
Molecular Weight496.50 g/mol
Exact Mass495.15
IUPAC Name4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide
SMILESCCOc1ccc(CCNC(=S)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1OCC
InChIInChI=1S/C24H31Cl2N3O2S/c1-3-30-22-8-6-18(16-23(22)31-4-2)9-10-27-24(32)29-13-11-28(12-14-29)17-19-5-7-20(25)21(26)15-19/h5-8,15-16H,3-4,9-14,17H2,1-2H3,(H,27,32)
InChIKeyLFGVKFNORQAFCU-UHFFFAOYSA-N
XLogP5.03
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 55.03
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-chlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 19289555
4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 2957065
4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 4770339
4-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 2957736
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide
CID 2954701
4-[(3,4-dichlorophenyl)methyl]-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19574555
N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19574561
N-[2-(3,4-diethoxyphenyl)ethyl]-2-oxo-2-piperidin-1-ylacetamide
CID 108517275
1-[2-(4-chlorophenyl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108891954
4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574596
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 17255125
3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 16574764

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide (CID 19574564) is 4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide is CCOc1ccc(CCNC(=S)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)cc1OCC.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide?
The InChIKey is LFGVKFNORQAFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3O2S/c1-3-30-22-8-6-18(16-23(22)31-4-2)9-10-27-24(32)29-13-11-28(12-14-29)17-19-5-7-20(25)21(26)15-19/h5-8,15-16H,3-4,9-14,17H2,1-2H3,(H,27,32).
What are the key properties of 4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide?
4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide has a molecular weight of 496.50 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).