(2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide

C20H24N2O2S — CID 9283370

IUPAC(2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=S)NCc2ccccc2)c1
InChIInChI=1S/C20H24N2O2S/c1-23-16-10-11-19(24-2)17(13-16)18-9-6-12-22(18)20(25)21-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3,(H,21,25)/t18-/m0/s1
InChIKeyRBLOMKFQGKKNJA-SFHVURJKSA-N
MW356.49 g/mol
LogP3.92
Rot. Bonds5

About (2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide

(2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide (PubChem CID 9283370) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide
PubChem CID9283370
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name(2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=S)NCc2ccccc2)c1
InChIInChI=1S/C20H24N2O2S/c1-23-16-10-11-19(24-2)17(13-16)18-9-6-12-22(18)20(25)21-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3,(H,21,25)/t18-/m0/s1
InChIKeyRBLOMKFQGKKNJA-SFHVURJKSA-N
XLogP3.92
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carbothioamide
CID 9283381
N-benzyl-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831232
N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 26648081
(1S)-N-benzyl-1-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136300
1-benzyl-2-(2,5-dimethoxyphenyl)piperidine
CID 102544473
2-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
CID 51204890
(2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 9283512
(1R)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152811
(1S)-N-benzyl-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152812
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
CID 11937798
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
CID 8726950
(2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 40820260

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of (2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide (CID 9283370) is (2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for (2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for (2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide is COc1ccc(OC)c([C@@H]2CCCN2C(=S)NCc2ccccc2)c1.
What is the InChIKey of (2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is RBLOMKFQGKKNJA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-23-16-10-11-19(24-2)17(13-16)18-9-6-12-22(18)20(25)21-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3,(H,21,25)/t18-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
(2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 356.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 9283370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).