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

C15H21N3O2S — CID 845777

IUPACethyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCN(C)CC2)cc1
InChIInChI=1S/C15H21N3O2S/c1-3-20-14(19)12-4-6-13(7-5-12)16-15(21)18-10-8-17(2)9-11-18/h4-7H,3,8-11H2,1-2H3,(H,16,21)
InChIKeyDJAYEIQJDHCGFD-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.81
Rot. Bonds3

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

ethyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate (PubChem CID 845777) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is ethyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate
PubChem CID845777
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Nameethyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCN(C)CC2)cc1
InChIInChI=1S/C15H21N3O2S/c1-3-20-14(19)12-4-6-13(7-5-12)16-15(21)18-10-8-17(2)9-11-18/h4-7H,3,8-11H2,1-2H3,(H,16,21)
InChIKeyDJAYEIQJDHCGFD-UHFFFAOYSA-N
XLogP1.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.81
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 ethyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate (CID 845777) is ethyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate is CCOC(=O)c1ccc(NC(=S)N2CCN(C)CC2)cc1.
What is the InChIKey of ethyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate?
The InChIKey is DJAYEIQJDHCGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-20-14(19)12-4-6-13(7-5-12)16-15(21)18-10-8-17(2)9-11-18/h4-7H,3,8-11H2,1-2H3,(H,16,21).
What are the key properties of ethyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate?
ethyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate has a molecular weight of 307.42 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-methylpiperazine-1-carbothioyl)amino]benzoate is sourced from PubChem (CID 845777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).