3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

C25H22BrClFN3O3S — CID 43878123

IUPAC3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1Br
InChIInChI=1S/C25H22BrClFN3O3S/c1-14(2)13-34-22-9-6-16(11-19(22)26)24(33)31-25(35)30-17-5-3-4-15(10-17)23(32)29-18-7-8-21(28)20(27)12-18/h3-12,14H,13H2,1-2H3,(H,29,32)(H2,30,31,33,35)
InChIKeyNHRGLYHPUKYJNN-UHFFFAOYSA-N
MW578.89 g/mol
LogP6.66
Rot. Bonds7

About 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 43878123) has the molecular formula C25H22BrClFN3O3S and a molecular weight of 578.89 g/mol. Its IUPAC name is 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID43878123
Molecular FormulaC25H22BrClFN3O3S
Molecular Weight578.89 g/mol
Exact Mass577.02
IUPAC Name3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1Br
InChIInChI=1S/C25H22BrClFN3O3S/c1-14(2)13-34-22-9-6-16(11-19(22)26)24(33)31-25(35)30-17-5-3-4-15(10-17)23(32)29-18-7-8-21(28)20(27)12-18/h3-12,14H,13H2,1-2H3,(H,29,32)(H2,30,31,33,35)
InChIKeyNHRGLYHPUKYJNN-UHFFFAOYSA-N
XLogP6.66
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.89
LogP ≤ 56.66
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

3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43878101
N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 26167333
3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 43878113
3-bromo-N-[3-[(4-fluorophenyl)carbamoyl]phenyl]-4-(2-methylpropoxy)benzamide
CID 26159082
3-bromo-N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-4-propoxybenzamide
CID 26166839
3-bromo-N-[(3-ethoxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17098423
N-[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]-2-(2-methylpropoxy)benzamide
CID 26166788
N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide
CID 26167306
methyl 4-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17352230
N-[3-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169328
3-bromo-4-(2-methylpropoxy)-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17352165
3-bromo-4-(2-methylpropoxy)-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235888

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 43878123) is 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)Nc3ccc(F)c(Cl)c3)c2)cc1Br.
What is the InChIKey of 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is NHRGLYHPUKYJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClFN3O3S/c1-14(2)13-34-22-9-6-16(11-19(22)26)24(33)31-25(35)30-17-5-3-4-15(10-17)23(32)29-18-7-8-21(28)20(27)12-18/h3-12,14H,13H2,1-2H3,(H,29,32)(H2,30,31,33,35).
What are the key properties of 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 578.89 g/mol, XLogP of 6.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 43878123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).