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

C22H25BrN4O2S — CID 4530285

IUPAC4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H25BrN4O2S/c1-15(2)21(29)27-13-11-26(12-14-27)19-6-4-3-5-18(19)24-22(30)25-20(28)16-7-9-17(23)10-8-16/h3-10,15H,11-14H2,1-2H3,(H2,24,25,28,30)
InChIKeyQKLHYPAHBCCSCP-UHFFFAOYSA-N
MW489.44 g/mol
LogP3.88
Rot. Bonds4

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

4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 4530285) has the molecular formula C22H25BrN4O2S and a molecular weight of 489.44 g/mol. Its IUPAC name is 4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID4530285
Molecular FormulaC22H25BrN4O2S
Molecular Weight489.44 g/mol
Exact Mass488.09
IUPAC Name4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C22H25BrN4O2S/c1-15(2)21(29)27-13-11-26(12-14-27)19-6-4-3-5-18(19)24-22(30)25-20(28)16-7-9-17(23)10-8-16/h3-10,15H,11-14H2,1-2H3,(H2,24,25,28,30)
InChIKeyQKLHYPAHBCCSCP-UHFFFAOYSA-N
XLogP3.88
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.88
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

N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-bromobenzamide
CID 17110048
4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17129134
4-butoxy-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 2958249
4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3363390
N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 4000680
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17273882
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-propan-2-ylbenzamide
CID 40604042
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-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 4502371
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 3758937
2-methyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide
CID 17100668

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 4530285) is 4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is QKLHYPAHBCCSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2S/c1-15(2)21(29)27-13-11-26(12-14-27)19-6-4-3-5-18(19)24-22(30)25-20(28)16-7-9-17(23)10-8-16/h3-10,15H,11-14H2,1-2H3,(H2,24,25,28,30).
What are the key properties of 4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?
4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 489.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4530285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).