4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride

C19H18BrClF3N3O2S — CID 2940868

IUPAC4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride
SMILESCl.O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrF3N3O2S.ClH/c20-14-4-1-12(2-5-14)17(27)25-18(29)24-15-11-13(19(21,22)23)3-6-16(15)26-7-9-28-10-8-26;/h1-6,11H,7-10H2,(H2,24,25,27,29);1H
InChIKeyXNPOYXWWIYPXLG-UHFFFAOYSA-N
MW524.79 g/mol
LogP4.85
Rot. Bonds3

About 4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride

4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride (PubChem CID 2940868) has the molecular formula C19H18BrClF3N3O2S and a molecular weight of 524.79 g/mol. Its IUPAC name is 4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride
PubChem CID2940868
Molecular FormulaC19H18BrClF3N3O2S
Molecular Weight524.79 g/mol
Exact Mass522.99
IUPAC Name4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride
SMILESCl.O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C19H17BrF3N3O2S.ClH/c20-14-4-1-12(2-5-14)17(27)25-18(29)24-15-11-13(19(21,22)23)3-6-16(15)26-7-9-28-10-8-26;/h1-6,11H,7-10H2,(H2,24,25,27,29);1H
InChIKeyXNPOYXWWIYPXLG-UHFFFAOYSA-N
XLogP4.85
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.79
LogP ≤ 54.85
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]-3,5-dinitrobenzamide
CID 5089451
N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 851473
4-chloro-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089453
4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089449
2-chloro-4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 5088986
4-chloro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2121780
3,4-dichloro-N-[[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17307915
2-(4-chlorophenyl)-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 979258
4-bromo-N-(5-fluoro-2-morpholin-4-ylphenyl)benzamide
CID 113092689
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide
CID 3297915
N-(5-fluoro-2-morpholin-4-ylphenyl)-4-(trifluoromethyl)benzamide
CID 113092724
4-hydroxy-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 993001

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride?
The IUPAC name of 4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride (CID 2940868) is 4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride.
What is the SMILES notation for 4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride?
The canonical SMILES for 4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride is Cl.O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride?
The InChIKey is XNPOYXWWIYPXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N3O2S.ClH/c20-14-4-1-12(2-5-14)17(27)25-18(29)24-15-11-13(19(21,22)23)3-6-16(15)26-7-9-28-10-8-26;/h1-6,11H,7-10H2,(H2,24,25,27,29);1H.
What are the key properties of 4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride?
4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride has a molecular weight of 524.79 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide;hydrochloride is sourced from PubChem (CID 2940868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).