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

C20H19ClF3N3O2S — CID 979258

IUPAC2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C20H19ClF3N3O2S/c21-15-4-1-13(2-5-15)11-18(28)26-19(30)25-16-12-14(20(22,23)24)3-6-17(16)27-7-9-29-10-8-27/h1-6,12H,7-11H2,(H2,25,26,28,30)
InChIKeyBIXISVVGWDFUIT-UHFFFAOYSA-N
MW457.91 g/mol
LogP4.25
Rot. Bonds4

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

2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide (PubChem CID 979258) has the molecular formula C20H19ClF3N3O2S and a molecular weight of 457.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
PubChem CID979258
Molecular FormulaC20H19ClF3N3O2S
Molecular Weight457.91 g/mol
Exact Mass457.08
IUPAC Name2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C20H19ClF3N3O2S/c21-15-4-1-13(2-5-15)11-18(28)26-19(30)25-16-12-14(20(22,23)24)3-6-17(16)27-7-9-29-10-8-27/h1-6,12H,7-11H2,(H2,25,26,28,30)
InChIKeyBIXISVVGWDFUIT-UHFFFAOYSA-N
XLogP4.25
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.25
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

N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 851473
4-chloro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2121780
2-(2-chlorophenoxy)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 5089221
2-chloro-4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 5088986
4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride
CID 2940868
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]butanamide
CID 4287113
1-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]thiourea
CID 4616601
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 24554961
N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 5089451
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methylpropanamide
CID 3961026
4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089453
5-(3,4-dichlorophenyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 17117719

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide (CID 979258) is 2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide is O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide?
The InChIKey is BIXISVVGWDFUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O2S/c21-15-4-1-13(2-5-15)11-18(28)26-19(30)25-16-12-14(20(22,23)24)3-6-17(16)27-7-9-29-10-8-27/h1-6,12H,7-11H2,(H2,25,26,28,30).
What are the key properties of 2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide?
2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide has a molecular weight of 457.91 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 979258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).