methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate

C21H24ClN3O2S — CID 2197219

IUPACmethyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIInChI=1S/C21H24ClN3O2S/c1-15-3-6-17(22)14-19(15)24-9-11-25(12-10-24)21(28)23-18-7-4-16(5-8-18)13-20(26)27-2/h3-8,14H,9-13H2,1-2H3,(H,23,28)
InChIKeyDBYBMKZBIDYVCC-UHFFFAOYSA-N
MW417.96 g/mol
LogP3.88
Rot. Bonds4

About methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate

methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate (PubChem CID 2197219) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate
PubChem CID2197219
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Namemethyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIInChI=1S/C21H24ClN3O2S/c1-15-3-6-17(22)14-19(15)24-9-11-25(12-10-24)21(28)23-18-7-4-16(5-8-18)13-20(26)27-2/h3-8,14H,9-13H2,1-2H3,(H,23,28)
InChIKeyDBYBMKZBIDYVCC-UHFFFAOYSA-N
XLogP3.88
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 53.88
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

N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 19629994
N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 4650727
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 17262773
4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide
CID 19655011
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
CID 2472216
methyl 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 899231
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
4-(5-chloro-2-methylphenyl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 17300058
4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
CID 2472217
methyl 2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19655060

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate (CID 2197219) is methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)cc1.
What is the InChIKey of methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate?
The InChIKey is DBYBMKZBIDYVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-15-3-6-17(22)14-19(15)24-9-11-25(12-10-24)21(28)23-18-7-4-16(5-8-18)13-20(26)27-2/h3-8,14H,9-13H2,1-2H3,(H,23,28).
What are the key properties of methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate?
methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate has a molecular weight of 417.96 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate is sourced from PubChem (CID 2197219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).