ethyl 4-[(2,4-dimethylphenyl)carbamothioyl]piperazine-1-carboxylate

C16H23N3O2S — CID 892310

IUPACethyl 4-[(2,4-dimethylphenyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)Nc2ccc(C)cc2C)CC1
InChIInChI=1S/C16H23N3O2S/c1-4-21-16(20)19-9-7-18(8-10-19)15(22)17-14-6-5-12(2)11-13(14)3/h5-6,11H,4,7-10H2,1-3H3,(H,17,22)
InChIKeySSHYMNQWPUOJJH-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.77
Rot. Bonds2

About ethyl 4-[(2,4-dimethylphenyl)carbamothioyl]piperazine-1-carboxylate

ethyl 4-[(2,4-dimethylphenyl)carbamothioyl]piperazine-1-carboxylate (PubChem CID 892310) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is ethyl 4-[(2,4-dimethylphenyl)carbamothioyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2,4-dimethylphenyl)carbamothioyl]piperazine-1-carboxylate
PubChem CID892310
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Nameethyl 4-[(2,4-dimethylphenyl)carbamothioyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=S)Nc2ccc(C)cc2C)CC1
InChIInChI=1S/C16H23N3O2S/c1-4-21-16(20)19-9-7-18(8-10-19)15(22)17-14-6-5-12(2)11-13(14)3/h5-6,11H,4,7-10H2,1-3H3,(H,17,22)
InChIKeySSHYMNQWPUOJJH-UHFFFAOYSA-N
XLogP2.77
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2,4-dimethylphenyl)carbamothioyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2,4-dimethylphenyl)carbamothioyl]piperazine-1-carboxylate (CID 892310) is ethyl 4-[(2,4-dimethylphenyl)carbamothioyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2,4-dimethylphenyl)carbamothioyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2,4-dimethylphenyl)carbamothioyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=S)Nc2ccc(C)cc2C)CC1.
What is the InChIKey of ethyl 4-[(2,4-dimethylphenyl)carbamothioyl]piperazine-1-carboxylate?
The InChIKey is SSHYMNQWPUOJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-4-21-16(20)19-9-7-18(8-10-19)15(22)17-14-6-5-12(2)11-13(14)3/h5-6,11H,4,7-10H2,1-3H3,(H,17,22).
What are the key properties of ethyl 4-[(2,4-dimethylphenyl)carbamothioyl]piperazine-1-carboxylate?
ethyl 4-[(2,4-dimethylphenyl)carbamothioyl]piperazine-1-carboxylate has a molecular weight of 321.45 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,4-dimethylphenyl)carbamothioyl]piperazine-1-carboxylate is sourced from PubChem (CID 892310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).