methyl 3-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate

C17H18FN3O2S2 — CID 3389621

IUPACmethyl 3-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H18FN3O2S2/c1-23-16(22)15-13(6-11-25-15)19-17(24)21-9-7-20(8-10-21)14-5-3-2-4-12(14)18/h2-6,11H,7-10H2,1H3,(H,19,24)
InChIKeyUJRNQADFEVXROV-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.19
Rot. Bonds3

About methyl 3-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate

methyl 3-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate (PubChem CID 3389621) has the molecular formula C17H18FN3O2S2 and a molecular weight of 379.48 g/mol. Its IUPAC name is methyl 3-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate
PubChem CID3389621
Molecular FormulaC17H18FN3O2S2
Molecular Weight379.48 g/mol
Exact Mass379.08
IUPAC Namemethyl 3-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C17H18FN3O2S2/c1-23-16(22)15-13(6-11-25-15)19-17(24)21-9-7-20(8-10-21)14-5-3-2-4-12(14)18/h2-6,11H,7-10H2,1H3,(H,19,24)
InChIKeyUJRNQADFEVXROV-UHFFFAOYSA-N
XLogP3.19
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate (CID 3389621) is methyl 3-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=S)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of methyl 3-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate?
The InChIKey is UJRNQADFEVXROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S2/c1-23-16(22)15-13(6-11-25-15)19-17(24)21-9-7-20(8-10-21)14-5-3-2-4-12(14)18/h2-6,11H,7-10H2,1H3,(H,19,24).
What are the key properties of methyl 3-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate?
methyl 3-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate has a molecular weight of 379.48 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-fluorophenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 3389621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).