N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide

C19H22N2S — CID 5192797

IUPACN-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
SMILESCc1cccc(C)c1NC(=S)N1CCC(c2ccccc2)C1
InChIInChI=1S/C19H22N2S/c1-14-7-6-8-15(2)18(14)20-19(22)21-12-11-17(13-21)16-9-4-3-5-10-16/h3-10,17H,11-13H2,1-2H3,(H,20,22)
InChIKeyDQXFXINBEJSCIO-UHFFFAOYSA-N
MW310.47 g/mol
LogP4.49
Rot. Bonds2

About N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide

N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide (PubChem CID 5192797) has the molecular formula C19H22N2S and a molecular weight of 310.47 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
PubChem CID5192797
Molecular FormulaC19H22N2S
Molecular Weight310.47 g/mol
Exact Mass310.15
IUPAC NameN-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
SMILESCc1cccc(C)c1NC(=S)N1CCC(c2ccccc2)C1
InChIInChI=1S/C19H22N2S/c1-14-7-6-8-15(2)18(14)20-19(22)21-12-11-17(13-21)16-9-4-3-5-10-16/h3-10,17H,11-13H2,1-2H3,(H,20,22)
InChIKeyDQXFXINBEJSCIO-UHFFFAOYSA-N
XLogP4.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5192792
(3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide
CID 134367750
N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066125
N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066117
N-(2,6-dimethylphenyl)azepane-1-carbothioamide
CID 4144359
4-[cyclopentyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4119386
(3S,5S)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 7765195
(3S,5R)-N-(2,6-dimethylphenyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 7765193
4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4668355
N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 27057320
N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide
CID 142310416
4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23962507

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
The IUPAC name of N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide (CID 5192797) is N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide is Cc1cccc(C)c1NC(=S)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
The InChIKey is DQXFXINBEJSCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S/c1-14-7-6-8-15(2)18(14)20-19(22)21-12-11-17(13-21)16-9-4-3-5-10-16/h3-10,17H,11-13H2,1-2H3,(H,20,22).
What are the key properties of N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide has a molecular weight of 310.47 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 5192797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).