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

C20H22ClN3O2S — CID 1448207

IUPACmethyl 4-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-26-19(25)16-4-8-18(9-5-16)22-20(27)24-12-10-23(11-13-24)14-15-2-6-17(21)7-3-15/h2-9H,10-14H2,1H3,(H,22,27)
InChIKeyJTKBDFHJBRBLSV-UHFFFAOYSA-N
MW403.94 g/mol
LogP3.64
Rot. Bonds4

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

methyl 4-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate (PubChem CID 1448207) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is methyl 4-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate
PubChem CID1448207
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Namemethyl 4-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-26-19(25)16-4-8-18(9-5-16)22-20(27)24-12-10-23(11-13-24)14-15-2-6-17(21)7-3-15/h2-9H,10-14H2,1H3,(H,22,27)
InChIKeyJTKBDFHJBRBLSV-UHFFFAOYSA-N
XLogP3.64
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate (CID 1448207) is methyl 4-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate is COC(=O)c1ccc(NC(=S)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate?
The InChIKey is JTKBDFHJBRBLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-26-19(25)16-4-8-18(9-5-16)22-20(27)24-12-10-23(11-13-24)14-15-2-6-17(21)7-3-15/h2-9H,10-14H2,1H3,(H,22,27).
What are the key properties of methyl 4-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate?
methyl 4-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate has a molecular weight of 403.94 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(4-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate is sourced from PubChem (CID 1448207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).