S-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate

C22H30ClNO3S — CID 11750598

IUPACS-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)SCCCc1ccccc1Cl
InChIInChI=1S/C22H30ClNO3S/c1-4-22(2,3)19(25)20(26)24-14-8-7-13-18(24)21(27)28-15-9-11-16-10-5-6-12-17(16)23/h5-6,10,12,18H,4,7-9,11,13-15H2,1-3H3
InChIKeyYERLYPUNDSDLQI-UHFFFAOYSA-N
MW424.01 g/mol
LogP4.92
Rot. Bonds8

About S-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate

S-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate (PubChem CID 11750598) has the molecular formula C22H30ClNO3S and a molecular weight of 424.01 g/mol. Its IUPAC name is S-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate.

Molecular Properties

Compound NameS-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
PubChem CID11750598
Molecular FormulaC22H30ClNO3S
Molecular Weight424.01 g/mol
Exact Mass423.16
IUPAC NameS-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)SCCCc1ccccc1Cl
InChIInChI=1S/C22H30ClNO3S/c1-4-22(2,3)19(25)20(26)24-14-8-7-13-18(24)21(27)28-15-9-11-16-10-5-6-12-17(16)23/h5-6,10,12,18H,4,7-9,11,13-15H2,1-3H3
InChIKeyYERLYPUNDSDLQI-UHFFFAOYSA-N
XLogP4.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.01
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate 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

S-[4,4-bis(4-fluorophenyl)butyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 10228860
3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione
CID 22064765
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-phenylbutyl)piperidine-2-carboxamide
CID 10937920
3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione
CID 58648553
O-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 10137244
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551
O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
CID 57319503
1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 21027760
O-(4-phenylbutyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57242116
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
CID 18738671
1-(3,3-dimethyl-2-oxopentanoyl)-N-(4-pyridin-3-ylbutyl)piperidine-2-carboxamide
CID 59107691
O-[3-(3-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57135117

Frequently Asked Questions

What is the IUPAC name of S-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate?
The IUPAC name of S-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate (CID 11750598) is S-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate.
What is the SMILES notation for S-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate?
The canonical SMILES for S-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate is CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)SCCCc1ccccc1Cl.
What is the InChIKey of S-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate?
The InChIKey is YERLYPUNDSDLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO3S/c1-4-22(2,3)19(25)20(26)24-14-8-7-13-18(24)21(27)28-15-9-11-16-10-5-6-12-17(16)23/h5-6,10,12,18H,4,7-9,11,13-15H2,1-3H3.
What are the key properties of S-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate?
S-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate has a molecular weight of 424.01 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate is sourced from PubChem (CID 11750598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).