3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane

C19H23ClFN3OS — CID 142391793

IUPAC3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane
SMILESCC.COc1ccc(NC(=S)N2CCC(c3ccc(F)cc3Cl)C2)cn1
InChIInChI=1S/C17H17ClFN3OS.C2H6/c1-23-16-5-3-13(9-20-16)21-17(24)22-7-6-11(10-22)14-4-2-12(19)8-15(14)18;1-2/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,24);1-2H3
InChIKeyHANPZDGBRKFNIX-UHFFFAOYSA-N
MW395.93 g/mol
LogP5.10
Rot. Bonds3

About 3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane

3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane (PubChem CID 142391793) has the molecular formula C19H23ClFN3OS and a molecular weight of 395.93 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane
PubChem CID142391793
Molecular FormulaC19H23ClFN3OS
Molecular Weight395.93 g/mol
Exact Mass395.12
IUPAC Name3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane
SMILESCC.COc1ccc(NC(=S)N2CCC(c3ccc(F)cc3Cl)C2)cn1
InChIInChI=1S/C17H17ClFN3OS.C2H6/c1-23-16-5-3-13(9-20-16)21-17(24)22-7-6-11(10-22)14-4-2-12(19)8-15(14)18;1-2/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,24);1-2H3
InChIKeyHANPZDGBRKFNIX-UHFFFAOYSA-N
XLogP5.10
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 55.10
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 3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane (CID 142391793) is 3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane is CC.COc1ccc(NC(=S)N2CCC(c3ccc(F)cc3Cl)C2)cn1.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane?
The InChIKey is HANPZDGBRKFNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3OS.C2H6/c1-23-16-5-3-13(9-20-16)21-17(24)22-7-6-11(10-22)14-4-2-12(19)8-15(14)18;1-2/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,24);1-2H3.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane?
3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane has a molecular weight of 395.93 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-1-carbothioamide;ethane is sourced from PubChem (CID 142391793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).