methyl 2-[4-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]phenyl]acetate

C20H22FN3O2S — CID 2197424

IUPACmethyl 2-[4-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H22FN3O2S/c1-26-19(25)14-15-2-6-17(7-3-15)22-20(27)24-12-10-23(11-13-24)18-8-4-16(21)5-9-18/h2-9H,10-14H2,1H3,(H,22,27)
InChIKeyLJDLQGUNVGQQFQ-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.06
Rot. Bonds4

About methyl 2-[4-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]phenyl]acetate

methyl 2-[4-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]phenyl]acetate (PubChem CID 2197424) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 2-[4-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]phenyl]acetate
PubChem CID2197424
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC Namemethyl 2-[4-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H22FN3O2S/c1-26-19(25)14-15-2-6-17(7-3-15)22-20(27)24-12-10-23(11-13-24)18-8-4-16(21)5-9-18/h2-9H,10-14H2,1H3,(H,22,27)
InChIKeyLJDLQGUNVGQQFQ-UHFFFAOYSA-N
XLogP3.06
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.06
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 methyl 2-[4-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]phenyl]acetate (CID 2197424) is methyl 2-[4-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]phenyl]acetate?
The InChIKey is LJDLQGUNVGQQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c1-26-19(25)14-15-2-6-17(7-3-15)22-20(27)24-12-10-23(11-13-24)18-8-4-16(21)5-9-18/h2-9H,10-14H2,1H3,(H,22,27).
What are the key properties of methyl 2-[4-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]phenyl]acetate?
methyl 2-[4-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]phenyl]acetate has a molecular weight of 387.48 g/mol, XLogP of 3.06, 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-(4-fluorophenyl)piperazine-1-carbothioyl]amino]phenyl]acetate is sourced from PubChem (CID 2197424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).