2-(2,4-dimethylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide

C22H27N3O2S — CID 4503461

IUPAC2-(2,4-dimethylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2ccccc2N2CCCCC2)c(C)c1
InChIInChI=1S/C22H27N3O2S/c1-16-10-11-20(17(2)14-16)27-15-21(26)24-22(28)23-18-8-4-5-9-19(18)25-12-6-3-7-13-25/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H2,23,24,26,28)
InChIKeyYASZQECOCFHIEZ-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.19
Rot. Bonds5

About 2-(2,4-dimethylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide

2-(2,4-dimethylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide (PubChem CID 4503461) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide
PubChem CID4503461
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name2-(2,4-dimethylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide
SMILESCc1ccc(OCC(=O)NC(=S)Nc2ccccc2N2CCCCC2)c(C)c1
InChIInChI=1S/C22H27N3O2S/c1-16-10-11-20(17(2)14-16)27-15-21(26)24-22(28)23-18-8-4-5-9-19(18)25-12-6-3-7-13-25/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H2,23,24,26,28)
InChIKeyYASZQECOCFHIEZ-UHFFFAOYSA-N
XLogP4.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide
CID 4503314
3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide
CID 929617
2-(2,5-dimethylphenoxy)-N-[(2,4-dimethylphenyl)carbamothioyl]acetamide
CID 916665
2-(2,4-difluorophenoxy)-N-(2-piperidin-1-ylphenyl)acetamide
CID 31887225
2-(2,5-dimethylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 5207867
N-[(2,4-dimethylphenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3389667
2-(4-bromo-2-methylphenoxy)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]acetamide
CID 5117263
2-(2-piperidin-1-ylanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 9100126
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 3930296
2-(2-methylphenoxy)-N-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]acetamide
CID 7220536
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoic acid
CID 45426301
2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 1324558

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(2,4-dimethylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide (CID 4503461) is 2-(2,4-dimethylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide is Cc1ccc(OCC(=O)NC(=S)Nc2ccccc2N2CCCCC2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide?
The InChIKey is YASZQECOCFHIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-16-10-11-20(17(2)14-16)27-15-21(26)24-22(28)23-18-8-4-5-9-19(18)25-12-6-3-7-13-25/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H2,23,24,26,28).
What are the key properties of 2-(2,4-dimethylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide?
2-(2,4-dimethylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide has a molecular weight of 397.54 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 4503461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).