S-[2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

C24H29N3O3S — CID 56576735

IUPACS-[2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCCC(C)c1ccccc1N1CC(C(=O)Nc2ccccc2SC(=O)N(C)C)CC1=O
InChIInChI=1S/C24H29N3O3S/c1-5-16(2)18-10-6-8-12-20(18)27-15-17(14-22(27)28)23(29)25-19-11-7-9-13-21(19)31-24(30)26(3)4/h6-13,16-17H,5,14-15H2,1-4H3,(H,25,29)
InChIKeyATCKFUVBKGZIJI-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.97
Rot. Bonds6

About S-[2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56576735) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is S-[2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56576735
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameS-[2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCCC(C)c1ccccc1N1CC(C(=O)Nc2ccccc2SC(=O)N(C)C)CC1=O
InChIInChI=1S/C24H29N3O3S/c1-5-16(2)18-10-6-8-12-20(18)27-15-17(14-22(27)28)23(29)25-19-11-7-9-13-21(19)31-24(30)26(3)4/h6-13,16-17H,5,14-15H2,1-4H3,(H,25,29)
InChIKeyATCKFUVBKGZIJI-UHFFFAOYSA-N
XLogP4.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate with MolForge

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Related Compounds

(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8839338
1-(2-butan-2-ylphenyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55335340
1-(2-butan-2-ylphenyl)-5-oxo-N-[2-(piperidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 55333082
(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30244943
N-(2-butan-2-ylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080589
(3S)-1-[2-[(2R)-butan-2-yl]phenyl]-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 27536786
(3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxo-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 7922406
1-(2-butan-2-ylphenyl)-N-(1-hydroxypropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 78856916
(3R)-1-[2-[(2S)-butan-2-yl]phenyl]-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7947509
(3S)-1-[2-[(2R)-butan-2-yl]phenyl]-N-(2-ethyl-6-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8761294
(3R)-N-(1,3-benzodioxol-5-yl)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 2458183
3-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 119232628

Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56576735) is S-[2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is CCC(C)c1ccccc1N1CC(C(=O)Nc2ccccc2SC(=O)N(C)C)CC1=O.
What is the InChIKey of S-[2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is ATCKFUVBKGZIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-5-16(2)18-10-6-8-12-20(18)27-15-17(14-22(27)28)23(29)25-19-11-7-9-13-21(19)31-24(30)26(3)4/h6-13,16-17H,5,14-15H2,1-4H3,(H,25,29).
What are the key properties of S-[2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 439.58 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[1-(2-butan-2-ylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56576735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).