(2S)-N-(2,4-difluorophenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide

C19H20F2N2O2S — CID 51930414

IUPAC(2S)-N-(2,4-difluorophenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1ccc([C@@H]2CCCN2C(=S)Nc2ccc(F)cc2F)cc1OC
InChIInChI=1S/C19H20F2N2O2S/c1-24-17-8-5-12(10-18(17)25-2)16-4-3-9-23(16)19(26)22-15-7-6-13(20)11-14(15)21/h5-8,10-11,16H,3-4,9H2,1-2H3,(H,22,26)/t16-/m0/s1
InChIKeyZMGIZVYKIRUEBF-INIZCTEOSA-N
MW378.44 g/mol
LogP4.52
Rot. Bonds4

About (2S)-N-(2,4-difluorophenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide

(2S)-N-(2,4-difluorophenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide (PubChem CID 51930414) has the molecular formula C19H20F2N2O2S and a molecular weight of 378.44 g/mol. Its IUPAC name is (2S)-N-(2,4-difluorophenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-(2,4-difluorophenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
PubChem CID51930414
Molecular FormulaC19H20F2N2O2S
Molecular Weight378.44 g/mol
Exact Mass378.12
IUPAC Name(2S)-N-(2,4-difluorophenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
SMILESCOc1ccc([C@@H]2CCCN2C(=S)Nc2ccc(F)cc2F)cc1OC
InChIInChI=1S/C19H20F2N2O2S/c1-24-17-8-5-12(10-18(17)25-2)16-4-3-9-23(16)19(26)22-15-7-6-13(20)11-14(15)21/h5-8,10-11,16H,3-4,9H2,1-2H3,(H,22,26)/t16-/m0/s1
InChIKeyZMGIZVYKIRUEBF-INIZCTEOSA-N
XLogP4.52
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 54.52
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

(2R)-2-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-pyridinyl)pyrrolidine-1-carboxamide
CID 124617297
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 42938814
(2S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 94080873
(2R)-N-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51856636
N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 2204665
N-(2,4-difluorophenyl)-2-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 51223443
2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 78894098
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
(4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 32910381
N-[2-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]cyclohexanecarboxamide
CID 25465826
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 78862201
1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 17297638

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-difluorophenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of (2S)-N-(2,4-difluorophenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide (CID 51930414) is (2S)-N-(2,4-difluorophenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for (2S)-N-(2,4-difluorophenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for (2S)-N-(2,4-difluorophenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide is COc1ccc([C@@H]2CCCN2C(=S)Nc2ccc(F)cc2F)cc1OC.
What is the InChIKey of (2S)-N-(2,4-difluorophenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is ZMGIZVYKIRUEBF-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20F2N2O2S/c1-24-17-8-5-12(10-18(17)25-2)16-4-3-9-23(16)19(26)22-15-7-6-13(20)11-14(15)21/h5-8,10-11,16H,3-4,9H2,1-2H3,(H,22,26)/t16-/m0/s1.
What are the key properties of (2S)-N-(2,4-difluorophenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide?
(2S)-N-(2,4-difluorophenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 378.44 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,4-difluorophenyl)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 51930414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).