methyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate

C19H21ClFN3OS — CID 135192915

IUPACmethyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate
SMILESCOc1ccc(/N=C(\SC)N2CCC(C)(c3cccc(F)c3Cl)C2)cn1
InChIInChI=1S/C19H21ClFN3OS/c1-19(14-5-4-6-15(21)17(14)20)9-10-24(12-19)18(26-3)23-13-7-8-16(25-2)22-11-13/h4-8,11H,9-10,12H2,1-3H3/b23-18-
InChIKeyRGFMOYFGVFYDJI-NKFKGCMQSA-N
MW393.92 g/mol
LogP4.90
Rot. Bonds3

About methyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate

methyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate (PubChem CID 135192915) has the molecular formula C19H21ClFN3OS and a molecular weight of 393.92 g/mol. Its IUPAC name is methyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate
PubChem CID135192915
Molecular FormulaC19H21ClFN3OS
Molecular Weight393.92 g/mol
Exact Mass393.11
IUPAC Namemethyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate
SMILESCOc1ccc(/N=C(\SC)N2CCC(C)(c3cccc(F)c3Cl)C2)cn1
InChIInChI=1S/C19H21ClFN3OS/c1-19(14-5-4-6-15(21)17(14)20)9-10-24(12-19)18(26-3)23-13-7-8-16(25-2)22-11-13/h4-8,11H,9-10,12H2,1-3H3/b23-18-
InChIKeyRGFMOYFGVFYDJI-NKFKGCMQSA-N
XLogP4.90
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate?
The IUPAC name of methyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate (CID 135192915) is methyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate.
What is the SMILES notation for methyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate?
The canonical SMILES for methyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate is COc1ccc(/N=C(\SC)N2CCC(C)(c3cccc(F)c3Cl)C2)cn1.
What is the InChIKey of methyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate?
The InChIKey is RGFMOYFGVFYDJI-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H21ClFN3OS/c1-19(14-5-4-6-15(21)17(14)20)9-10-24(12-19)18(26-3)23-13-7-8-16(25-2)22-11-13/h4-8,11H,9-10,12H2,1-3H3/b23-18-.
What are the key properties of methyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate?
methyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate has a molecular weight of 393.92 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate is sourced from PubChem (CID 135192915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).