(2R)-N-(4-chlorophenyl)-1-(methylcarbamothioyl)pyrrolidine-2-carboxamide

C13H16ClN3OS — CID 899037

IUPAC(2R)-N-(4-chlorophenyl)-1-(methylcarbamothioyl)pyrrolidine-2-carboxamide
SMILESCNC(=S)N1CCC[C@@H]1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3OS/c1-15-13(19)17-8-2-3-11(17)12(18)16-10-6-4-9(14)5-7-10/h4-7,11H,2-3,8H2,1H3,(H,15,19)(H,16,18)/t11-/m1/s1
InChIKeyOIQIWEFWKZMDHD-LLVKDONJSA-N
MW297.81 g/mol
LogP2.25
Rot. Bonds2

About (2R)-N-(4-chlorophenyl)-1-(methylcarbamothioyl)pyrrolidine-2-carboxamide

(2R)-N-(4-chlorophenyl)-1-(methylcarbamothioyl)pyrrolidine-2-carboxamide (PubChem CID 899037) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is (2R)-N-(4-chlorophenyl)-1-(methylcarbamothioyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-chlorophenyl)-1-(methylcarbamothioyl)pyrrolidine-2-carboxamide
PubChem CID899037
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name(2R)-N-(4-chlorophenyl)-1-(methylcarbamothioyl)pyrrolidine-2-carboxamide
SMILESCNC(=S)N1CCC[C@@H]1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3OS/c1-15-13(19)17-8-2-3-11(17)12(18)16-10-6-4-9(14)5-7-10/h4-7,11H,2-3,8H2,1H3,(H,15,19)(H,16,18)/t11-/m1/s1
InChIKeyOIQIWEFWKZMDHD-LLVKDONJSA-N
XLogP2.25
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2R)-N-(4-chlorophenyl)-1-(methylcarbamothioyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(4-chlorophenyl)-1-(methylcarbamothioyl)pyrrolidine-2-carboxamide (CID 899037) is (2R)-N-(4-chlorophenyl)-1-(methylcarbamothioyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(4-chlorophenyl)-1-(methylcarbamothioyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(4-chlorophenyl)-1-(methylcarbamothioyl)pyrrolidine-2-carboxamide is CNC(=S)N1CCC[C@@H]1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-(4-chlorophenyl)-1-(methylcarbamothioyl)pyrrolidine-2-carboxamide?
The InChIKey is OIQIWEFWKZMDHD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-15-13(19)17-8-2-3-11(17)12(18)16-10-6-4-9(14)5-7-10/h4-7,11H,2-3,8H2,1H3,(H,15,19)(H,16,18)/t11-/m1/s1.
What are the key properties of (2R)-N-(4-chlorophenyl)-1-(methylcarbamothioyl)pyrrolidine-2-carboxamide?
(2R)-N-(4-chlorophenyl)-1-(methylcarbamothioyl)pyrrolidine-2-carboxamide has a molecular weight of 297.81 g/mol, XLogP of 2.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-chlorophenyl)-1-(methylcarbamothioyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 899037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).