(2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide

C18H27N3O2S2 — CID 27520920

IUPAC(2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
SMILESC[C@@H]1CCC[C@H](C)N1C(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H27N3O2S2/c1-14-6-5-7-15(2)21(14)18(24)19-16-8-10-17(11-9-16)25(22,23)20-12-3-4-13-20/h8-11,14-15H,3-7,12-13H2,1-2H3,(H,19,24)/t14-,15+
InChIKeyHTWQGWMKRQLHFV-GASCZTMLSA-N
MW381.57 g/mol
LogP3.43
Rot. Bonds3

About (2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide

(2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide (PubChem CID 27520920) has the molecular formula C18H27N3O2S2 and a molecular weight of 381.57 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
PubChem CID27520920
Molecular FormulaC18H27N3O2S2
Molecular Weight381.57 g/mol
Exact Mass381.15
IUPAC Name(2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
SMILESC[C@@H]1CCC[C@H](C)N1C(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C18H27N3O2S2/c1-14-6-5-7-15(2)21(14)18(24)19-16-8-10-17(11-9-16)25(22,23)20-12-3-4-13-20/h8-11,14-15H,3-7,12-13H2,1-2H3,(H,19,24)/t14-,15+
InChIKeyHTWQGWMKRQLHFV-GASCZTMLSA-N
XLogP3.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27522121
(3R,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520917
(3S,5S)-3,5-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27520918
(2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642609
N-(4-bromophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 17381839
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 8624511
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpiperidin-1-yl)acetamide
CID 55409696
(2R,6R)-N-(3,4-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642543
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
(2S)-2-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 1168281

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide?
The IUPAC name of (2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide (CID 27520920) is (2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for (2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide is C[C@@H]1CCC[C@H](C)N1C(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide?
The InChIKey is HTWQGWMKRQLHFV-GASCZTMLSA-N. The full InChI is InChI=1S/C18H27N3O2S2/c1-14-6-5-7-15(2)21(14)18(24)19-16-8-10-17(11-9-16)25(22,23)20-12-3-4-13-20/h8-11,14-15H,3-7,12-13H2,1-2H3,(H,19,24)/t14-,15+.
What are the key properties of (2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide?
(2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide has a molecular weight of 381.57 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 27520920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).