N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide

C20H21BrN4O2S — CID 17110048

IUPACN-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide
SMILESCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H21BrN4O2S/c1-14(26)24-10-12-25(13-11-24)18-5-3-2-4-17(18)22-20(28)23-19(27)15-6-8-16(21)9-7-15/h2-9H,10-13H2,1H3,(H2,22,23,27,28)
InChIKeyBLAMFPZAJJXQDP-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.24
Rot. Bonds3

About N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide

N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide (PubChem CID 17110048) has the molecular formula C20H21BrN4O2S and a molecular weight of 461.39 g/mol. Its IUPAC name is N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide
PubChem CID17110048
Molecular FormulaC20H21BrN4O2S
Molecular Weight461.39 g/mol
Exact Mass460.06
IUPAC NameN-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide
SMILESCC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H21BrN4O2S/c1-14(26)24-10-12-25(13-11-24)18-5-3-2-4-17(18)22-20(28)23-19(27)15-6-8-16(21)9-7-15/h2-9H,10-13H2,1H3,(H2,22,23,27,28)
InChIKeyBLAMFPZAJJXQDP-UHFFFAOYSA-N
XLogP3.24
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 4530285
4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3363390
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 22779701
4-ethyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 22778153
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 2996595
4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 4502371
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 3758937
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116130
N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 21215408
4-bromo-N-[[5-chloro-2-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43914119
4-methoxy-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3949291
4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17129134

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide?
The IUPAC name of N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide (CID 17110048) is N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide.
What is the SMILES notation for N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide?
The canonical SMILES for N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide is CC(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide?
The InChIKey is BLAMFPZAJJXQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O2S/c1-14(26)24-10-12-25(13-11-24)18-5-3-2-4-17(18)22-20(28)23-19(27)15-6-8-16(21)9-7-15/h2-9H,10-13H2,1H3,(H2,22,23,27,28).
What are the key properties of N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide?
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide has a molecular weight of 461.39 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide is sourced from PubChem (CID 17110048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).