5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide

C21H24BrClN4O2S — CID 4272270

IUPAC5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3OC)cc2Cl)CC1
InChIInChI=1S/C21H24BrClN4O2S/c1-3-26-8-10-27(11-9-26)18-6-5-15(13-17(18)23)24-21(30)25-20(28)16-12-14(22)4-7-19(16)29-2/h4-7,12-13H,3,8-11H2,1-2H3,(H2,24,25,28,30)
InChIKeyJQTPHCIJDILKOX-UHFFFAOYSA-N
MW511.87 g/mol
LogP4.38
Rot. Bonds5

About 5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide

5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 4272270) has the molecular formula C21H24BrClN4O2S and a molecular weight of 511.87 g/mol. Its IUPAC name is 5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID4272270
Molecular FormulaC21H24BrClN4O2S
Molecular Weight511.87 g/mol
Exact Mass510.05
IUPAC Name5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3OC)cc2Cl)CC1
InChIInChI=1S/C21H24BrClN4O2S/c1-3-26-8-10-27(11-9-26)18-6-5-15(13-17(18)23)24-21(30)25-20(28)16-12-14(22)4-7-19(16)29-2/h4-7,12-13H,3,8-11H2,1-2H3,(H2,24,25,28,30)
InChIKeyJQTPHCIJDILKOX-UHFFFAOYSA-N
XLogP4.38
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.87
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 4593188
5-bromo-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17318017
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-bromo-2-methoxybenzamide
CID 17111799
5-chloro-N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1333237
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3879741
4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3991845
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 1395560
5-bromo-2-butoxy-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]benzamide
CID 17350512
3,5-dibromo-N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 5139000
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1009742
5-bromo-N-[[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 17317638
5-bromo-N-[(3-chloro-4-methylphenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357551

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide (CID 4272270) is 5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide is CCN1CCN(c2ccc(NC(=S)NC(=O)c3cc(Br)ccc3OC)cc2Cl)CC1.
What is the InChIKey of 5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is JQTPHCIJDILKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN4O2S/c1-3-26-8-10-27(11-9-26)18-6-5-15(13-17(18)23)24-21(30)25-20(28)16-12-14(22)4-7-19(16)29-2/h4-7,12-13H,3,8-11H2,1-2H3,(H2,24,25,28,30).
What are the key properties of 5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 511.87 g/mol, XLogP of 4.38, 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-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 4272270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).