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

C25H21BrClFN4O2S — CID 43913788

IUPAC5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C25H21BrClFN4O2S/c26-16-5-10-21(27)20(15-16)23(33)30-25(35)29-17-6-8-18(9-7-17)31-11-13-32(14-12-31)24(34)19-3-1-2-4-22(19)28/h1-10,15H,11-14H2,(H2,29,30,33,35)
InChIKeyBBYUZPPRJKFHOG-UHFFFAOYSA-N
MW575.89 g/mol
LogP5.33
Rot. Bonds4

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

5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 43913788) has the molecular formula C25H21BrClFN4O2S and a molecular weight of 575.89 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID43913788
Molecular FormulaC25H21BrClFN4O2S
Molecular Weight575.89 g/mol
Exact Mass574.02
IUPAC Name5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1cc(Br)ccc1Cl
InChIInChI=1S/C25H21BrClFN4O2S/c26-16-5-10-21(27)20(15-16)23(33)30-25(35)29-17-6-8-18(9-7-17)31-11-13-32(14-12-31)24(34)19-3-1-2-4-22(19)28/h1-10,15H,11-14H2,(H2,29,30,33,35)
InChIKeyBBYUZPPRJKFHOG-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913835
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide
CID 17317363
5-bromo-N-[[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17093004
5-bromo-2-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]benzamide
CID 2197445
2-fluoro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17273892
2-bromo-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 4501591
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3-bromobenzamide
CID 17317366
4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43914119
5-bromo-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
CID 2985259
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22780176
N-[[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-chloro-5-iodobenzamide
CID 43913871
2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334117

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 43913788) is 5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is BBYUZPPRJKFHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClFN4O2S/c26-16-5-10-21(27)20(15-16)23(33)30-25(35)29-17-6-8-18(9-7-17)31-11-13-32(14-12-31)24(34)19-3-1-2-4-22(19)28/h1-10,15H,11-14H2,(H2,29,30,33,35).
What are the key properties of 5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
5-bromo-2-chloro-N-[[4-[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 5-bromo-2-chloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 43913788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).