ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate

C22H27N3O2S — CID 19655092

IUPACethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-4-27-21(26)18-8-10-19(11-9-18)23-22(28)25-14-12-24(13-15-25)20-7-5-6-16(2)17(20)3/h5-11H,4,12-15H2,1-3H3,(H,23,28)
InChIKeyUSOKOBLFBJUDFO-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.00
Rot. Bonds4

About ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate

ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate (PubChem CID 19655092) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
PubChem CID19655092
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Nameethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-4-27-21(26)18-8-10-19(11-9-18)23-22(28)25-14-12-24(13-15-25)20-7-5-6-16(2)17(20)3/h5-11H,4,12-15H2,1-3H3,(H,23,28)
InChIKeyUSOKOBLFBJUDFO-UHFFFAOYSA-N
XLogP4.00
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dimethylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23798679
ethyl 4-[[4-(2-chlorophenyl)piperazine-1-carbonyl]amino]benzoate
CID 1245050
[4-[[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]amino]phenyl] ethyl carbonate;hydrochloride
CID 108865707
ethyl 4-[[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1-methylpyrazole-4-carbonyl]amino]benzoate
CID 53336816
ethyl 4-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbothioyl]amino]benzoate
CID 19574505
ethyl 4-(2,3-dihydroindole-1-carbothioylamino)benzoate
CID 3516952
ethyl 4-[[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 1258689
ethyl 4-(3,4-dihydro-2H-quinoline-1-carbothioylamino)benzoate
CID 19686763
ethyl 4-[[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]amino]benzoate
CID 4995038
[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl] 4-propoxybenzoate
CID 8842541
methyl 2-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19655112
ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 5296823

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate (CID 19655092) is ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate is CCOC(=O)c1ccc(NC(=S)N2CCN(c3cccc(C)c3C)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate?
The InChIKey is USOKOBLFBJUDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-4-27-21(26)18-8-10-19(11-9-18)23-22(28)25-14-12-24(13-15-25)20-7-5-6-16(2)17(20)3/h5-11H,4,12-15H2,1-3H3,(H,23,28).
What are the key properties of ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate?
ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate has a molecular weight of 397.54 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]benzoate is sourced from PubChem (CID 19655092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).