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

C20H23Cl2N3OS — CID 2957065

IUPAC4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide
SMILESCCOc1ccccc1NC(=S)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H23Cl2N3OS/c1-2-26-19-6-4-3-5-18(19)23-20(27)25-11-9-24(10-12-25)14-15-7-8-16(21)17(22)13-15/h3-8,13H,2,9-12,14H2,1H3,(H,23,27)
InChIKeyRTKSBDSXQJZXSS-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.91
Rot. Bonds5

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

4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide (PubChem CID 2957065) has the molecular formula C20H23Cl2N3OS and a molecular weight of 424.40 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide
PubChem CID2957065
Molecular FormulaC20H23Cl2N3OS
Molecular Weight424.40 g/mol
Exact Mass423.09
IUPAC Name4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide
SMILESCCOc1ccccc1NC(=S)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C20H23Cl2N3OS/c1-2-26-19-6-4-3-5-18(19)23-20(27)25-11-9-24(10-12-25)14-15-7-8-16(21)17(22)13-15/h3-8,13H,2,9-12,14H2,1H3,(H,23,27)
InChIKeyRTKSBDSXQJZXSS-UHFFFAOYSA-N
XLogP4.91
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.91
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

2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 17255125
N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289440
4-[(3,4-dichlorophenyl)methyl]-N-[2-(3,4-diethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 19574564
N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19574561
N-(2-ethoxyphenyl)morpholine-4-carbothioamide
CID 3863223
4-benzyl-N-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 6468674
2-[4-[(2-ethoxyphenyl)carbamothioyl]piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 3738607
N-(2-ethoxyphenyl)-4-(3-phenylprop-2-enyl)piperazine-1-carbothioamide
CID 23940100
N-(2-ethoxyphenyl)-2,5-dihydropyrrole-1-carbothioamide
CID 23828847
4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 19289683
N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569705
4-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 4770339

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide (CID 2957065) is 4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide is CCOc1ccccc1NC(=S)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is RTKSBDSXQJZXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3OS/c1-2-26-19-6-4-3-5-18(19)23-20(27)25-11-9-24(10-12-25)14-15-7-8-16(21)17(22)13-15/h3-8,13H,2,9-12,14H2,1H3,(H,23,27).
What are the key properties of 4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide?
4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 424.40 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2957065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).