(2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide

C17H20N2S2 — CID 8658817

IUPAC(2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCC[C@H]2c2cccs2)c1C
InChIInChI=1S/C17H20N2S2/c1-12-6-3-7-14(13(12)2)18-17(20)19-10-4-8-15(19)16-9-5-11-21-16/h3,5-7,9,11,15H,4,8,10H2,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyWBJWHLWBJPWAQI-HNNXBMFYSA-N
MW316.50 g/mol
LogP4.90
Rot. Bonds2

About (2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide

(2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide (PubChem CID 8658817) has the molecular formula C17H20N2S2 and a molecular weight of 316.50 g/mol. Its IUPAC name is (2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
PubChem CID8658817
Molecular FormulaC17H20N2S2
Molecular Weight316.50 g/mol
Exact Mass316.11
IUPAC Name(2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCC[C@H]2c2cccs2)c1C
InChIInChI=1S/C17H20N2S2/c1-12-6-3-7-14(13(12)2)18-17(20)19-10-4-8-15(19)16-9-5-11-21-16/h3,5-7,9,11,15H,4,8,10H2,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyWBJWHLWBJPWAQI-HNNXBMFYSA-N
XLogP4.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8658824
N-(2,3-dimethylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446369
(2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8727842
(2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8658799
(2-amino-3-methylphenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 61115821
(2S)-2-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)pyrrolidine-1-carbothioamide
CID 8681588
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
N-(2,6-dimethylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 9446407
2-(2-methyl-3-nitroanilino)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 51199558
(2R)-N-(3-fluoro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550933
(2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 92500015
N-(1H-indol-4-yl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 56825846

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
The IUPAC name of (2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide (CID 8658817) is (2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide.
What is the SMILES notation for (2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
The canonical SMILES for (2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide is Cc1cccc(NC(=S)N2CCC[C@H]2c2cccs2)c1C.
What is the InChIKey of (2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
The InChIKey is WBJWHLWBJPWAQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2S2/c1-12-6-3-7-14(13(12)2)18-17(20)19-10-4-8-15(19)16-9-5-11-21-16/h3,5-7,9,11,15H,4,8,10H2,1-2H3,(H,18,20)/t15-/m0/s1.
What are the key properties of (2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
(2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide has a molecular weight of 316.50 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 8658817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).