N-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide

C21H22Cl2N2O2S — CID 126236353

IUPACN-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
SMILESCC1CCN(C(=S)c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C21H22Cl2N2O2S/c1-14-8-10-25(11-9-14)21(28)15-2-5-17(6-3-15)27-13-20(26)24-19-7-4-16(22)12-18(19)23/h2-7,12,14H,8-11,13H2,1H3,(H,24,26)
InChIKeyCBKKEDRKTZPDIS-UHFFFAOYSA-N
MW437.39 g/mol
LogP5.42
Rot. Bonds5

About N-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide

N-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide (PubChem CID 126236353) has the molecular formula C21H22Cl2N2O2S and a molecular weight of 437.39 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
PubChem CID126236353
Molecular FormulaC21H22Cl2N2O2S
Molecular Weight437.39 g/mol
Exact Mass436.08
IUPAC NameN-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
SMILESCC1CCN(C(=S)c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)CC1
InChIInChI=1S/C21H22Cl2N2O2S/c1-14-8-10-25(11-9-14)21(28)15-2-5-17(6-3-15)27-13-20(26)24-19-7-4-16(22)12-18(19)23/h2-7,12,14H,8-11,13H2,1H3,(H,24,26)
InChIKeyCBKKEDRKTZPDIS-UHFFFAOYSA-N
XLogP5.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.39
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dichlorophenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126248488
2-[4-(4-benzylpiperazine-1-carbothioyl)phenoxy]-N-(2,4-dichlorophenyl)acetamide
CID 126273947
N-(2,3-dimethylphenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126245955
2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 126241226
N-(5-chloro-2-methylphenyl)-2-[4-(morpholine-4-carbothioyl)phenoxy]acetamide
CID 126259552
N-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide
CID 126240587
N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126239726
N-(2,4-dichlorophenyl)-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 2515961
2-(4-tert-butylphenoxy)-N-(2,4-dichlorophenyl)acetamide
CID 3380157
N-(2,4-dichlorophenyl)-2-(4-octoxyphenoxy)acetamide
CID 4733017
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(2,4-dichlorophenyl)acetamide
CID 40666473
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 7750749

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide (CID 126236353) is N-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide is CC1CCN(C(=S)c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)CC1.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide?
The InChIKey is CBKKEDRKTZPDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O2S/c1-14-8-10-25(11-9-14)21(28)15-2-5-17(6-3-15)27-13-20(26)24-19-7-4-16(22)12-18(19)23/h2-7,12,14H,8-11,13H2,1H3,(H,24,26).
What are the key properties of N-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide?
N-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide has a molecular weight of 437.39 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide is sourced from PubChem (CID 126236353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).