4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

C19H21BrN4O3S2 — CID 3363390

IUPAC4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H21BrN4O3S2/c1-29(26,27)24-12-10-23(11-13-24)17-5-3-2-4-16(17)21-19(28)22-18(25)14-6-8-15(20)9-7-14/h2-9H,10-13H2,1H3,(H2,21,22,25,28)
InChIKeyMXHXCABUDWUZMB-UHFFFAOYSA-N
MW497.44 g/mol
LogP2.66
Rot. Bonds4

About 4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide

4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3363390) has the molecular formula C19H21BrN4O3S2 and a molecular weight of 497.44 g/mol. Its IUPAC name is 4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
PubChem CID3363390
Molecular FormulaC19H21BrN4O3S2
Molecular Weight497.44 g/mol
Exact Mass496.02
IUPAC Name4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
SMILESCS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H21BrN4O3S2/c1-29(26,27)24-12-10-23(11-13-24)17-5-3-2-4-16(17)21-19(28)22-18(25)14-6-8-15(20)9-7-14/h2-9H,10-13H2,1H3,(H2,21,22,25,28)
InChIKeyMXHXCABUDWUZMB-UHFFFAOYSA-N
XLogP2.66
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide 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-methoxy-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3949291
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide
CID 17110048
3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5114025
N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4273650
4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 4530285
N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 3655401
4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 4502371
N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 21215408
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
4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1017014
2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 8559994

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide (CID 3363390) is 4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is CS(=O)(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is MXHXCABUDWUZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O3S2/c1-29(26,27)24-12-10-23(11-13-24)17-5-3-2-4-16(17)21-19(28)22-18(25)14-6-8-15(20)9-7-14/h2-9H,10-13H2,1H3,(H2,21,22,25,28).
What are the key properties of 4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide?
4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 497.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3363390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).