(2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide

C15H15ClN2S2 — CID 8727842

IUPAC(2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C15H15ClN2S2/c16-11-5-7-12(8-6-11)17-15(19)18-9-1-3-13(18)14-4-2-10-20-14/h2,4-8,10,13H,1,3,9H2,(H,17,19)/t13-/m0/s1
InChIKeyCNWSBUMSNSRCJX-ZDUSSCGKSA-N
MW322.89 g/mol
LogP4.94
Rot. Bonds2

About (2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide

(2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide (PubChem CID 8727842) has the molecular formula C15H15ClN2S2 and a molecular weight of 322.89 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
PubChem CID8727842
Molecular FormulaC15H15ClN2S2
Molecular Weight322.89 g/mol
Exact Mass322.04
IUPAC Name(2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1CCC[C@H]1c1cccs1
InChIInChI=1S/C15H15ClN2S2/c16-11-5-7-12(8-6-11)17-15(19)18-9-1-3-13(18)14-4-2-10-20-14/h2,4-8,10,13H,1,3,9H2,(H,17,19)/t13-/m0/s1
InChIKeyCNWSBUMSNSRCJX-ZDUSSCGKSA-N
XLogP4.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.89
LogP ≤ 54.94
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-methoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8658799
(2R)-N-(3,5-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8658824
(2R)-N-(4-chlorophenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide
CID 778002
(2S)-N-(2,3-dimethylphenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8658817
N-(3-chloro-4-fluorophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895936
2-(3-chloro-4-fluoroanilino)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 26508346
N-(4-methylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 22586874
N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide
CID 78962558
(3-chlorophenyl)-(2-thiophen-2-ylpyrrolidin-1-yl)methanone
CID 47102179
(2R)-N-(3-fluoro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550933
(2R)-N-(4-pyrimidin-2-yloxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 97012959
ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate
CID 92500022

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide (CID 8727842) is (2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide is S=C(Nc1ccc(Cl)cc1)N1CCC[C@H]1c1cccs1.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
The InChIKey is CNWSBUMSNSRCJX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15ClN2S2/c16-11-5-7-12(8-6-11)17-15(19)18-9-1-3-13(18)14-4-2-10-20-14/h2,4-8,10,13H,1,3,9H2,(H,17,19)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide?
(2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide has a molecular weight of 322.89 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 8727842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).