5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide

C27H25BrF3N3O3S — CID 43878294

IUPAC5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H25BrF3N3O3S/c1-16(2)11-12-37-23-10-9-19(28)15-22(23)25(36)34-26(38)33-20-7-3-5-17(13-20)24(35)32-21-8-4-6-18(14-21)27(29,30)31/h3-10,13-16H,11-12H2,1-2H3,(H,32,35)(H2,33,34,36,38)
InChIKeyHGBJOQYXMBRQJR-UHFFFAOYSA-N
MW608.48 g/mol
LogP7.27
Rot. Bonds8

About 5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide

5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 43878294) has the molecular formula C27H25BrF3N3O3S and a molecular weight of 608.48 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
PubChem CID43878294
Molecular FormulaC27H25BrF3N3O3S
Molecular Weight608.48 g/mol
Exact Mass607.08
IUPAC Name5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H25BrF3N3O3S/c1-16(2)11-12-37-23-10-9-19(28)15-22(23)25(36)34-26(38)33-20-7-3-5-17(13-20)24(35)32-21-8-4-6-18(14-21)27(29,30)31/h3-10,13-16H,11-12H2,1-2H3,(H,32,35)(H2,33,34,36,38)
InChIKeyHGBJOQYXMBRQJR-UHFFFAOYSA-N
XLogP7.27
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.48
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[3-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17219325
5-bromo-N-[[3-(dimethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17232141
5-bromo-N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17222173
2-butoxy-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 26168264
5-bromo-2-ethoxy-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097441
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 26159802
5-bromo-N-[(3-bromophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17252486
2-(2-ethoxyethoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43878308
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791617
5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351189
5-bromo-N-[3-(3-methoxypropylcarbamoyl)phenyl]-2-(3-methylbutoxy)benzamide
CID 26160308

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide (CID 43878294) is 5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide is CC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is HGBJOQYXMBRQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrF3N3O3S/c1-16(2)11-12-37-23-10-9-19(28)15-22(23)25(36)34-26(38)33-20-7-3-5-17(13-20)24(35)32-21-8-4-6-18(14-21)27(29,30)31/h3-10,13-16H,11-12H2,1-2H3,(H,32,35)(H2,33,34,36,38).
What are the key properties of 5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide?
5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 608.48 g/mol, XLogP of 7.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylbutoxy)-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 43878294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).