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

C24H28BrClN4O3S — CID 43913812

IUPAC5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc(Cl)c1N1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C24H28BrClN4O3S/c1-14(2)23(32)30-10-8-29(9-11-30)20-18(26)6-5-7-19(20)27-24(34)28-22(31)17-13-16(25)12-15(3)21(17)33-4/h5-7,12-14H,8-11H2,1-4H3,(H2,27,28,31,34)
InChIKeyZUZYANYYVYMDQI-UHFFFAOYSA-N
MW567.94 g/mol
LogP4.85
Rot. Bonds5

About 5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide

5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide (PubChem CID 43913812) has the molecular formula C24H28BrClN4O3S and a molecular weight of 567.94 g/mol. Its IUPAC name is 5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
PubChem CID43913812
Molecular FormulaC24H28BrClN4O3S
Molecular Weight567.94 g/mol
Exact Mass566.08
IUPAC Name5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc(Cl)c1N1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C24H28BrClN4O3S/c1-14(2)23(32)30-10-8-29(9-11-30)20-18(26)6-5-7-19(20)27-24(34)28-22(31)17-13-16(25)12-15(3)21(17)33-4/h5-7,12-14H,8-11H2,1-4H3,(H2,27,28,31,34)
InChIKeyZUZYANYYVYMDQI-UHFFFAOYSA-N
XLogP4.85
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.94
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 17177028
4-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17129134
N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17129140
5-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-2-methoxy-3-methylbenzamide
CID 17066233
5-bromo-N-[4-(2-chloro-6-nitrophenyl)piperazine-1-carbothioyl]-2-methoxy-3-methylbenzamide
CID 17314197
3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17128996
5-chloro-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17129047
5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17317638
methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate
CID 22780655
2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide
CID 2219034
N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 43914831
3,5-dichloro-N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 3333717

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
The IUPAC name of 5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide (CID 43913812) is 5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide.
What is the SMILES notation for 5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
The canonical SMILES for 5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide is COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc(Cl)c1N1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of 5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
The InChIKey is ZUZYANYYVYMDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrClN4O3S/c1-14(2)23(32)30-10-8-29(9-11-30)20-18(26)6-5-7-19(20)27-24(34)28-22(31)17-13-16(25)12-15(3)21(17)33-4/h5-7,12-14H,8-11H2,1-4H3,(H2,27,28,31,34).
What are the key properties of 5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide?
5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide has a molecular weight of 567.94 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide is sourced from PubChem (CID 43913812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).