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

C21H26N2O2S — CID 9283381

IUPAC(2S)-2-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carbothioamide
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=S)NCCc2ccccc2)c1
InChIInChI=1S/C21H26N2O2S/c1-24-17-10-11-20(25-2)18(15-17)19-9-6-14-23(19)21(26)22-13-12-16-7-4-3-5-8-16/h3-5,7-8,10-11,15,19H,6,9,12-14H2,1-2H3,(H,22,26)/t19-/m0/s1
InChIKeyTWLNRQVPJFJNJD-IBGZPJMESA-N
MW370.52 g/mol
LogP3.96
Rot. Bonds6

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

(2S)-2-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carbothioamide (PubChem CID 9283381) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is (2S)-2-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-2-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carbothioamide
PubChem CID9283381
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name(2S)-2-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carbothioamide
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=S)NCCc2ccccc2)c1
InChIInChI=1S/C21H26N2O2S/c1-24-17-10-11-20(25-2)18(15-17)19-9-6-14-23(19)21(26)22-13-12-16-7-4-3-5-8-16/h3-5,7-8,10-11,15,19H,6,9,12-14H2,1-2H3,(H,22,26)/t19-/m0/s1
InChIKeyTWLNRQVPJFJNJD-IBGZPJMESA-N
XLogP3.96
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.96
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)-N-benzyl-2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 9283370
N-benzyl-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831232
1-benzyl-2-(2,5-dimethoxyphenyl)piperidine
CID 102544473
N-(benzylcarbamoyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 26648081
3-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 17441468
2-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)pyrrolidine-1-carboxamide
CID 51204890
(2S)-N-cyclopropyl-2-(2,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 9283512
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-phenylethyl)acetamide
CID 8832363
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(2-phenylethyl)piperidin-3-yl]methanone
CID 122134394
(2R)-1-benzylsulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 40820260
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 55685739
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912252

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carbothioamide?
The IUPAC name of (2S)-2-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carbothioamide (CID 9283381) is (2S)-2-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for (2S)-2-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for (2S)-2-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carbothioamide is COc1ccc(OC)c([C@@H]2CCCN2C(=S)NCCc2ccccc2)c1.
What is the InChIKey of (2S)-2-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carbothioamide?
The InChIKey is TWLNRQVPJFJNJD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-24-17-10-11-20(25-2)18(15-17)19-9-6-14-23(19)21(26)22-13-12-16-7-4-3-5-8-16/h3-5,7-8,10-11,15,19H,6,9,12-14H2,1-2H3,(H,22,26)/t19-/m0/s1.
What are the key properties of (2S)-2-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carbothioamide?
(2S)-2-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carbothioamide has a molecular weight of 370.52 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dimethoxyphenyl)-N-(2-phenylethyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 9283381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).