4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C25H21BrClFN4O2S — CID 43914119

IUPAC4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1N1CCN(C(=O)c2ccccc2F)CC1)c1ccc(Br)cc1
InChIInChI=1S/C25H21BrClFN4O2S/c26-17-7-5-16(6-8-17)23(33)30-25(35)29-21-15-18(27)9-10-22(21)31-11-13-32(14-12-31)24(34)19-3-1-2-4-20(19)28/h1-10,15H,11-14H2,(H2,29,30,33,35)
InChIKeyGHWHKQBMOGXZGW-UHFFFAOYSA-N
MW575.89 g/mol
LogP5.33
Rot. Bonds4

About 4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 43914119) has the molecular formula C25H21BrClFN4O2S and a molecular weight of 575.89 g/mol. Its IUPAC name is 4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID43914119
Molecular FormulaC25H21BrClFN4O2S
Molecular Weight575.89 g/mol
Exact Mass574.02
IUPAC Name4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1N1CCN(C(=O)c2ccccc2F)CC1)c1ccc(Br)cc1
InChIInChI=1S/C25H21BrClFN4O2S/c26-17-7-5-16(6-8-17)23(33)30-25(35)29-21-15-18(27)9-10-22(21)31-11-13-32(14-12-31)24(34)19-3-1-2-4-20(19)28/h1-10,15H,11-14H2,(H2,29,30,33,35)
InChIKeyGHWHKQBMOGXZGW-UHFFFAOYSA-N
XLogP5.33
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.89
LogP ≤ 55.33
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-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-phenoxyacetamide
CID 43913581
N-[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 43913477
N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 43914288
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide
CID 17110048
2-bromo-N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4291948
5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913788
2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913835
4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 4530285
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(3-chlorobenzoyl)carbamothioylamino]benzoate
CID 17091871
4-chloro-N-[5-chloro-2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1489362
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 3758937
(4-bromophenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365249

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 43914119) is 4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cc(Cl)ccc1N1CCN(C(=O)c2ccccc2F)CC1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is GHWHKQBMOGXZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClFN4O2S/c26-17-7-5-16(6-8-17)23(33)30-25(35)29-21-15-18(27)9-10-22(21)31-11-13-32(14-12-31)24(34)19-3-1-2-4-20(19)28/h1-10,15H,11-14H2,(H2,29,30,33,35).
What are the key properties of 4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 575.89 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 43914119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).