2-(2-chlorophenoxy)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide

C20H19ClF3N3O3S — CID 5089221

IUPAC2-(2-chlorophenoxy)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
SMILESO=C(COc1ccccc1Cl)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C20H19ClF3N3O3S/c21-14-3-1-2-4-17(14)30-12-18(28)26-19(31)25-15-11-13(20(22,23)24)5-6-16(15)27-7-9-29-10-8-27/h1-6,11H,7-10,12H2,(H2,25,26,28,31)
InChIKeyWIRSLSYCZVTLPL-UHFFFAOYSA-N
MW473.90 g/mol
LogP4.09
Rot. Bonds5

About 2-(2-chlorophenoxy)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide

2-(2-chlorophenoxy)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide (PubChem CID 5089221) has the molecular formula C20H19ClF3N3O3S and a molecular weight of 473.90 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
PubChem CID5089221
Molecular FormulaC20H19ClF3N3O3S
Molecular Weight473.90 g/mol
Exact Mass473.08
IUPAC Name2-(2-chlorophenoxy)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
SMILESO=C(COc1ccccc1Cl)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C20H19ClF3N3O3S/c21-14-3-1-2-4-17(14)30-12-18(28)26-19(31)25-15-11-13(20(22,23)24)5-6-16(15)27-7-9-29-10-8-27/h1-6,11H,7-10,12H2,(H2,25,26,28,31)
InChIKeyWIRSLSYCZVTLPL-UHFFFAOYSA-N
XLogP4.09
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.90
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 979258
N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 851473
2-(4-fluorophenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 7892012
2-(2-methoxyphenoxy)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 7581490
2-(2-chlorophenoxy)-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 1324558
2-chloro-4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 5088986
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(2,4,6-trichloro-3,5-dimethylphenoxy)acetamide
CID 17117721
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 7892006
2-[4-chloro-2-(1,2,4-triazol-4-yl)phenoxy]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 46366653
2-(3-fluorophenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 7551397
2-(4-methylphenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 2161692
2-(2-methylphenoxy)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 1396653

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(2-chlorophenoxy)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide (CID 5089221) is 2-(2-chlorophenoxy)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2-chlorophenoxy)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(2-chlorophenoxy)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide is O=C(COc1ccccc1Cl)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of 2-(2-chlorophenoxy)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide?
The InChIKey is WIRSLSYCZVTLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O3S/c21-14-3-1-2-4-17(14)30-12-18(28)26-19(31)25-15-11-13(20(22,23)24)5-6-16(15)27-7-9-29-10-8-27/h1-6,11H,7-10,12H2,(H2,25,26,28,31).
What are the key properties of 2-(2-chlorophenoxy)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide?
2-(2-chlorophenoxy)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide has a molecular weight of 473.90 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 5089221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).