5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide

C24H26BrN5O5S2 — CID 54783056

IUPAC5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1
InChIInChI=1S/C24H26BrN5O5S2/c1-15(2)10-13-35-20-9-4-16(25)14-19(20)22(31)29-24(36)28-17-5-7-18(8-6-17)37(32,33)30-21-23(34-3)27-12-11-26-21/h4-9,11-12,14-15H,10,13H2,1-3H3,(H,26,30)(H2,28,29,31,36)
InChIKeyFCBLAWOJMLZPPE-UHFFFAOYSA-N
MW608.54 g/mol
LogP4.60
Rot. Bonds10

About 5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide

5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 54783056) has the molecular formula C24H26BrN5O5S2 and a molecular weight of 608.54 g/mol. Its IUPAC name is 5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID54783056
Molecular FormulaC24H26BrN5O5S2
Molecular Weight608.54 g/mol
Exact Mass607.06
IUPAC Name5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1
InChIInChI=1S/C24H26BrN5O5S2/c1-15(2)10-13-35-20-9-4-16(25)14-19(20)22(31)29-24(36)28-17-5-7-18(8-6-17)37(32,33)30-21-23(34-3)27-12-11-26-21/h4-9,11-12,14-15H,10,13H2,1-3H3,(H,26,30)(H2,28,29,31,36)
InChIKeyFCBLAWOJMLZPPE-UHFFFAOYSA-N
XLogP4.60
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.54
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54783133
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17350957
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17351042
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17357443
2-(2-ethoxyethoxy)-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783045
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357546
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350947
5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 17351055
5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351116
5-bromo-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methylbutoxy)benzamide
CID 54782861
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide
CID 54783157

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of 5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 54783056) is 5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for 5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for 5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide is COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1.
What is the InChIKey of 5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is FCBLAWOJMLZPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN5O5S2/c1-15(2)10-13-35-20-9-4-16(25)14-19(20)22(31)29-24(36)28-17-5-7-18(8-6-17)37(32,33)30-21-23(34-3)27-12-11-26-21/h4-9,11-12,14-15H,10,13H2,1-3H3,(H,26,30)(H2,28,29,31,36).
What are the key properties of 5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 608.54 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 54783056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).