O-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate

C22H30ClNO3S — CID 54417253

IUPACO-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
SMILESCCCOC(=S)C1C(c2ccccc2Cl)CCCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C22H30ClNO3S/c1-5-14-27-21(28)18-16(15-10-7-8-12-17(15)23)11-9-13-24(18)20(26)19(25)22(3,4)6-2/h7-8,10,12,16,18H,5-6,9,11,13-14H2,1-4H3
InChIKeyVYHPLMUFDRPWDC-UHFFFAOYSA-N
MW424.01 g/mol
LogP5.17
Rot. Bonds7

About O-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate

O-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate (PubChem CID 54417253) has the molecular formula C22H30ClNO3S and a molecular weight of 424.01 g/mol. Its IUPAC name is O-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate.

Molecular Properties

Compound NameO-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
PubChem CID54417253
Molecular FormulaC22H30ClNO3S
Molecular Weight424.01 g/mol
Exact Mass423.16
IUPAC NameO-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
SMILESCCCOC(=S)C1C(c2ccccc2Cl)CCCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C22H30ClNO3S/c1-5-14-27-21(28)18-16(15-10-7-8-12-17(15)23)11-9-13-24(18)20(26)19(25)22(3,4)6-2/h7-8,10,12,16,18H,5-6,9,11,13-14H2,1-4H3
InChIKeyVYHPLMUFDRPWDC-UHFFFAOYSA-N
XLogP5.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.01
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate?
The IUPAC name of O-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate (CID 54417253) is O-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate.
What is the SMILES notation for O-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate?
The canonical SMILES for O-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate is CCCOC(=S)C1C(c2ccccc2Cl)CCCN1C(=O)C(=O)C(C)(C)CC.
What is the InChIKey of O-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate?
The InChIKey is VYHPLMUFDRPWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO3S/c1-5-14-27-21(28)18-16(15-10-7-8-12-17(15)23)11-9-13-24(18)20(26)19(25)22(3,4)6-2/h7-8,10,12,16,18H,5-6,9,11,13-14H2,1-4H3.
What are the key properties of O-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate?
O-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate has a molecular weight of 424.01 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate is sourced from PubChem (CID 54417253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).