methyl 3-[(4-methylpiperazine-1-carbothioyl)amino]benzoate

C14H19N3O2S — CID 726423

IUPACmethyl 3-[(4-methylpiperazine-1-carbothioyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N2CCN(C)CC2)c1
InChIInChI=1S/C14H19N3O2S/c1-16-6-8-17(9-7-16)14(20)15-12-5-3-4-11(10-12)13(18)19-2/h3-5,10H,6-9H2,1-2H3,(H,15,20)
InChIKeyOGVUQNNDLAMDSQ-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.42
Rot. Bonds2

About methyl 3-[(4-methylpiperazine-1-carbothioyl)amino]benzoate

methyl 3-[(4-methylpiperazine-1-carbothioyl)amino]benzoate (PubChem CID 726423) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is methyl 3-[(4-methylpiperazine-1-carbothioyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-methylpiperazine-1-carbothioyl)amino]benzoate
PubChem CID726423
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Namemethyl 3-[(4-methylpiperazine-1-carbothioyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N2CCN(C)CC2)c1
InChIInChI=1S/C14H19N3O2S/c1-16-6-8-17(9-7-16)14(20)15-12-5-3-4-11(10-12)13(18)19-2/h3-5,10H,6-9H2,1-2H3,(H,15,20)
InChIKeyOGVUQNNDLAMDSQ-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 3-[(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 3-[(4-methylpiperazine-1-carbothioyl)amino]benzoate?
The IUPAC name of methyl 3-[(4-methylpiperazine-1-carbothioyl)amino]benzoate (CID 726423) is methyl 3-[(4-methylpiperazine-1-carbothioyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(4-methylpiperazine-1-carbothioyl)amino]benzoate?
The canonical SMILES for methyl 3-[(4-methylpiperazine-1-carbothioyl)amino]benzoate is COC(=O)c1cccc(NC(=S)N2CCN(C)CC2)c1.
What is the InChIKey of methyl 3-[(4-methylpiperazine-1-carbothioyl)amino]benzoate?
The InChIKey is OGVUQNNDLAMDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-16-6-8-17(9-7-16)14(20)15-12-5-3-4-11(10-12)13(18)19-2/h3-5,10H,6-9H2,1-2H3,(H,15,20).
What are the key properties of methyl 3-[(4-methylpiperazine-1-carbothioyl)amino]benzoate?
methyl 3-[(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 3-[(4-methylpiperazine-1-carbothioyl)amino]benzoate is sourced from PubChem (CID 726423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).