ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate

C21H24ClN3O2S — CID 19574505

IUPACethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H24ClN3O2S/c1-2-27-20(26)16-7-9-18(10-8-16)23-21(28)25-13-11-24(12-14-25)15-17-5-3-4-6-19(17)22/h3-10H,2,11-15H2,1H3,(H,23,28)
InChIKeyRPHWIAGWUZZFDZ-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.03
Rot. Bonds5

About ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate

ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate (PubChem CID 19574505) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate
PubChem CID19574505
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Nameethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C21H24ClN3O2S/c1-2-27-20(26)16-7-9-18(10-8-16)23-21(28)25-13-11-24(12-14-25)15-17-5-3-4-6-19(17)22/h3-10H,2,11-15H2,1H3,(H,23,28)
InChIKeyRPHWIAGWUZZFDZ-UHFFFAOYSA-N
XLogP4.03
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.03
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

methyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 17217880
ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 9257552
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 19294945
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050
ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
CID 19655092
ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 1258689
N-(4-chlorophenyl)-4-[(2-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293497
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide
CID 17116309
4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
CID 134437755
4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 19291663
ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 5296823
4-[(2-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113107729

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate (CID 19574505) is ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate is CCOC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3Cl)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate?
The InChIKey is RPHWIAGWUZZFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-2-27-20(26)16-7-9-18(10-8-16)23-21(28)25-13-11-24(12-14-25)15-17-5-3-4-6-19(17)22/h3-10H,2,11-15H2,1H3,(H,23,28).
What are the key properties of ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate?
ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate has a molecular weight of 417.96 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate is sourced from PubChem (CID 19574505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).