(2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide

C17H20N2S2 — CID 8658824

IUPAC(2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCC[C@@H]2c2cccs2)c1
InChIInChI=1S/C17H20N2S2/c1-12-9-13(2)11-14(10-12)18-17(20)19-7-3-5-15(19)16-6-4-8-21-16/h4,6,8-11,15H,3,5,7H2,1-2H3,(H,18,20)/t15-/m1/s1
InChIKeyJIXXPZQSFHHYNN-OAHLLOKOSA-N
MW316.50 g/mol
LogP4.90
Rot. Bonds2

About (2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide

(2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide (PubChem CID 8658824) has the molecular formula C17H20N2S2 and a molecular weight of 316.50 g/mol. Its IUPAC name is (2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
PubChem CID8658824
Molecular FormulaC17H20N2S2
Molecular Weight316.50 g/mol
Exact Mass316.11
IUPAC Name(2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
SMILESCc1cc(C)cc(NC(=S)N2CCC[C@@H]2c2cccs2)c1
InChIInChI=1S/C17H20N2S2/c1-12-9-13(2)11-14(10-12)18-17(20)19-7-3-5-15(19)16-6-4-8-21-16/h4,6,8-11,15H,3,5,7H2,1-2H3,(H,18,20)/t15-/m1/s1
InChIKeyJIXXPZQSFHHYNN-OAHLLOKOSA-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

(2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8727842
(2S)-N-(4-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8658799
(2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8658817
(2S)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 92500015
N-(3,5-dimethoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895956
N-(4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 22586874
(2R)-N-(3-fluoro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550933
N-(3,5-dimethylphenyl)-2-methylazepane-1-carbothioamide
CID 115389302
ethyl (2R)-2-thiophen-2-ylpyrrolidine-1-carboxylate
CID 95358480
(2R)-N-(2-chloro-4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503100
2-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)pyrrolidine-1-carbothioamide
CID 63402137
ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate
CID 92500022

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
The IUPAC name of (2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide (CID 8658824) is (2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide.
What is the SMILES notation for (2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
The canonical SMILES for (2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide is Cc1cc(C)cc(NC(=S)N2CCC[C@@H]2c2cccs2)c1.
What is the InChIKey of (2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
The InChIKey is JIXXPZQSFHHYNN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20N2S2/c1-12-9-13(2)11-14(10-12)18-17(20)19-7-3-5-15(19)16-6-4-8-21-16/h4,6,8-11,15H,3,5,7H2,1-2H3,(H,18,20)/t15-/m1/s1.
What are the key properties of (2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
(2R)-N-(3,5-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 (2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 8658824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).