N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide

C20H24N2S — CID 5192792

IUPACN-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
SMILESCCc1cccc(C)c1NC(=S)N1CCC(c2ccccc2)C1
InChIInChI=1S/C20H24N2S/c1-3-16-11-7-8-15(2)19(16)21-20(23)22-13-12-18(14-22)17-9-5-4-6-10-17/h4-11,18H,3,12-14H2,1-2H3,(H,21,23)
InChIKeyWUKRLRMDOSXBBG-UHFFFAOYSA-N
MW324.49 g/mol
LogP4.74
Rot. Bonds3

About N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide

N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide (PubChem CID 5192792) has the molecular formula C20H24N2S and a molecular weight of 324.49 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
PubChem CID5192792
Molecular FormulaC20H24N2S
Molecular Weight324.49 g/mol
Exact Mass324.17
IUPAC NameN-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
SMILESCCc1cccc(C)c1NC(=S)N1CCC(c2ccccc2)C1
InChIInChI=1S/C20H24N2S/c1-3-16-11-7-8-15(2)19(16)21-20(23)22-13-12-18(14-22)17-9-5-4-6-10-17/h4-11,18H,3,12-14H2,1-2H3,(H,21,23)
InChIKeyWUKRLRMDOSXBBG-UHFFFAOYSA-N
XLogP4.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.74
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-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5192797
(3S)-N-methyl-3-phenylpyrrolidine-1-carbothioamide
CID 134367750
N-(2,6-diethylphenyl)azetidine-1-carbothioamide
CID 97184843
N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066125
(1S,9S)-N-(2-ethyl-6-methylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 7064300
N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066117
N-(2-ethyl-6-methylphenyl)-3-hydroxypiperidine-1-carboxamide
CID 47192750
N-butyl-3-phenylpyrrolidine-1-carbothioamide;N-ethyl-3-phenylpyrrolidine-1-carbothioamide;3-phenyl-N-propylpyrrolidine-1-carbothioamide
CID 142310416
N-(2-ethyl-6-methylphenyl)-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 113006744
N-(2-ethyl-6-methylphenyl)-1-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108972413
N-(2-ethyl-6-methylphenyl)-1-propanoylpiperidine-3-carboxamide
CID 60527195
3-(4-benzylpiperidin-1-yl)-N-(2-ethyl-6-methylphenyl)-3-oxopropanamide
CID 108952134

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide (CID 5192792) is N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide is CCc1cccc(C)c1NC(=S)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
The InChIKey is WUKRLRMDOSXBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2S/c1-3-16-11-7-8-15(2)19(16)21-20(23)22-13-12-18(14-22)17-9-5-4-6-10-17/h4-11,18H,3,12-14H2,1-2H3,(H,21,23).
What are the key properties of N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide?
N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide has a molecular weight of 324.49 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 5192792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).