4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C22H24BrClN4O2S — CID 17129134

IUPAC4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H24BrClN4O2S/c1-14(2)21(30)28-12-10-27(11-13-28)19-17(24)4-3-5-18(19)25-22(31)26-20(29)15-6-8-16(23)9-7-15/h3-9,14H,10-13H2,1-2H3,(H2,25,26,29,31)
InChIKeyHZXNWDAUPXMJLW-UHFFFAOYSA-N
MW523.88 g/mol
LogP4.53
Rot. Bonds4

About 4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 17129134) has the molecular formula C22H24BrClN4O2S and a molecular weight of 523.88 g/mol. Its IUPAC name is 4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID17129134
Molecular FormulaC22H24BrClN4O2S
Molecular Weight523.88 g/mol
Exact Mass522.05
IUPAC Name4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H24BrClN4O2S/c1-14(2)21(30)28-12-10-27(11-13-28)19-17(24)4-3-5-18(19)25-22(31)26-20(29)15-6-8-16(23)9-7-15/h3-9,14H,10-13H2,1-2H3,(H2,25,26,29,31)
InChIKeyHZXNWDAUPXMJLW-UHFFFAOYSA-N
XLogP4.53
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.88
LogP ≤ 54.53
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

4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4566183
4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 4530285
5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 43913812
N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17129140
N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 43914831
3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17128996
N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-bromobenzamide
CID 17176995
N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]propanamide
CID 17027292
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 5252779
5-chloro-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17129047
3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3312197
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide
CID 17110048

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 17129134) is 4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is CC(C)C(=O)N1CCN(c2c(Cl)cccc2NC(=S)NC(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is HZXNWDAUPXMJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClN4O2S/c1-14(2)21(30)28-12-10-27(11-13-28)19-17(24)4-3-5-18(19)25-22(31)26-20(29)15-6-8-16(23)9-7-15/h3-9,14H,10-13H2,1-2H3,(H2,25,26,29,31).
What are the key properties of 4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 523.88 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17129134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).