4-(2-chlorophenyl)-2-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;thiohydroxylamine

C22H28Cl2N2OS — CID 143898293

IUPAC4-(2-chlorophenyl)-2-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;thiohydroxylamine
SMILESCC1CCN(C(=O)C(CCc2ccccc2Cl)c2cccc(Cl)c2)CC1.NS
InChIInChI=1S/C22H25Cl2NO.H3NS/c1-16-11-13-25(14-12-16)22(26)20(18-6-4-7-19(23)15-18)10-9-17-5-2-3-8-21(17)24;1-2/h2-8,15-16,20H,9-14H2,1H3;2H,1H2
InChIKeyPYWMQNZPOAJWQM-UHFFFAOYSA-N
MW439.45 g/mol
LogP5.76
Rot. Bonds5

About 4-(2-chlorophenyl)-2-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;thiohydroxylamine

4-(2-chlorophenyl)-2-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;thiohydroxylamine (PubChem CID 143898293) has the molecular formula C22H28Cl2N2OS and a molecular weight of 439.45 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;thiohydroxylamine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;thiohydroxylamine
PubChem CID143898293
Molecular FormulaC22H28Cl2N2OS
Molecular Weight439.45 g/mol
Exact Mass438.13
IUPAC Name4-(2-chlorophenyl)-2-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;thiohydroxylamine
SMILESCC1CCN(C(=O)C(CCc2ccccc2Cl)c2cccc(Cl)c2)CC1.NS
InChIInChI=1S/C22H25Cl2NO.H3NS/c1-16-11-13-25(14-12-16)22(26)20(18-6-4-7-19(23)15-18)10-9-17-5-2-3-8-21(17)24;1-2/h2-8,15-16,20H,9-14H2,1H3;2H,1H2
InChIKeyPYWMQNZPOAJWQM-UHFFFAOYSA-N
XLogP5.76
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.45
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;thiohydroxylamine?
The IUPAC name of 4-(2-chlorophenyl)-2-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;thiohydroxylamine (CID 143898293) is 4-(2-chlorophenyl)-2-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;thiohydroxylamine.
What is the SMILES notation for 4-(2-chlorophenyl)-2-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;thiohydroxylamine?
The canonical SMILES for 4-(2-chlorophenyl)-2-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;thiohydroxylamine is CC1CCN(C(=O)C(CCc2ccccc2Cl)c2cccc(Cl)c2)CC1.NS.
What is the InChIKey of 4-(2-chlorophenyl)-2-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;thiohydroxylamine?
The InChIKey is PYWMQNZPOAJWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO.H3NS/c1-16-11-13-25(14-12-16)22(26)20(18-6-4-7-19(23)15-18)10-9-17-5-2-3-8-21(17)24;1-2/h2-8,15-16,20H,9-14H2,1H3;2H,1H2.
What are the key properties of 4-(2-chlorophenyl)-2-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;thiohydroxylamine?
4-(2-chlorophenyl)-2-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;thiohydroxylamine has a molecular weight of 439.45 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)butan-1-one;thiohydroxylamine is sourced from PubChem (CID 143898293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).