methyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate

C14H19N3O2S — CID 726377

IUPACmethyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N2CCN(C)CC2)cc1
InChIInChI=1S/C14H19N3O2S/c1-16-7-9-17(10-8-16)14(20)15-12-5-3-11(4-6-12)13(18)19-2/h3-6H,7-10H2,1-2H3,(H,15,20)
InChIKeyUTZGUDHIXVGLBV-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.42
Rot. Bonds2

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

methyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate (PubChem CID 726377) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is methyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate
PubChem CID726377
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Namemethyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N2CCN(C)CC2)cc1
InChIInChI=1S/C14H19N3O2S/c1-16-7-9-17(10-8-16)14(20)15-12-5-3-11(4-6-12)13(18)19-2/h3-6H,7-10H2,1-2H3,(H,15,20)
InChIKeyUTZGUDHIXVGLBV-UHFFFAOYSA-N
XLogP1.42
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate?
The IUPAC name of methyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate (CID 726377) is methyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate is COC(=O)c1ccc(NC(=S)N2CCN(C)CC2)cc1.
What is the InChIKey of methyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate?
The InChIKey is UTZGUDHIXVGLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-16-7-9-17(10-8-16)14(20)15-12-5-3-11(4-6-12)13(18)19-2/h3-6H,7-10H2,1-2H3,(H,15,20).
What are the key properties of methyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate?
methyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate has a molecular weight of 293.39 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate is sourced from PubChem (CID 726377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).