4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide

C25H24BrClN4OS — CID 17318072

IUPAC4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C25H24BrClN4OS/c26-20-7-5-18(6-8-20)24(32)29-25(33)28-21-9-11-22(12-10-21)31-15-13-30(14-16-31)17-19-3-1-2-4-23(19)27/h1-12H,13-17H2,(H2,28,29,32,33)
InChIKeyDPZQCPYFZCMLHB-UHFFFAOYSA-N
MW543.92 g/mol
LogP5.55
Rot. Bonds5

About 4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide

4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 17318072) has the molecular formula C25H24BrClN4OS and a molecular weight of 543.92 g/mol. Its IUPAC name is 4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID17318072
Molecular FormulaC25H24BrClN4OS
Molecular Weight543.92 g/mol
Exact Mass542.05
IUPAC Name4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C25H24BrClN4OS/c26-20-7-5-18(6-8-20)24(32)29-25(33)28-21-9-11-22(12-10-21)31-15-13-30(14-16-31)17-19-3-1-2-4-23(19)27/h1-12H,13-17H2,(H2,28,29,32,33)
InChIKeyDPZQCPYFZCMLHB-UHFFFAOYSA-N
XLogP5.55
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.92
LogP ≤ 55.55
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

N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide
CID 17116309
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 17318077
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17318084
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17318115
3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17318152
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 2084128
4-bromo-N-[[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318229
5-bromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 4593188
4-bromo-N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3683149
N'-(4-bromophenyl)-N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]oxamide
CID 5038681
N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17318170
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-5-bromo-2-chlorobenzamide
CID 17317363

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 17318072) is 4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is DPZQCPYFZCMLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN4OS/c26-20-7-5-18(6-8-20)24(32)29-25(33)28-21-9-11-22(12-10-21)31-15-13-30(14-16-31)17-19-3-1-2-4-23(19)27/h1-12H,13-17H2,(H2,28,29,32,33).
What are the key properties of 4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide?
4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 543.92 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17318072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).