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

C24H27N5O5S2 — CID 54783133

IUPACN-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCC(C)C)cc1
InChIInChI=1S/C24H27N5O5S2/c1-16(2)12-15-34-20-7-5-4-6-19(20)22(30)28-24(35)27-17-8-10-18(11-9-17)36(31,32)29-21-23(33-3)26-14-13-25-21/h4-11,13-14,16H,12,15H2,1-3H3,(H,25,29)(H2,27,28,30,35)
InChIKeyMBMFVKCRQJOSMS-UHFFFAOYSA-N
MW529.64 g/mol
LogP3.84
Rot. Bonds10

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

N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 54783133) has the molecular formula C24H27N5O5S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID54783133
Molecular FormulaC24H27N5O5S2
Molecular Weight529.64 g/mol
Exact Mass529.15
IUPAC NameN-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCC(C)C)cc1
InChIInChI=1S/C24H27N5O5S2/c1-16(2)12-15-34-20-7-5-4-6-19(20)22(30)28-24(35)27-17-8-10-18(11-9-17)36(31,32)29-21-23(33-3)26-14-13-25-21/h4-11,13-14,16H,12,15H2,1-3H3,(H,25,29)(H2,27,28,30,35)
InChIKeyMBMFVKCRQJOSMS-UHFFFAOYSA-N
XLogP3.84
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 53.84
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

5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54783056
2-(2-ethoxyethoxy)-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783045
N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944514
2-methoxy-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide
CID 3563880
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide
CID 54783157
N-[(4-hydroxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944357
N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944368
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 54783087
5-bromo-2-(3-methylbutoxy)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17350957
2-chloro-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide
CID 22693790
2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 54783030
3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783109

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 54783133) is N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide is COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2OCCC(C)C)cc1.
What is the InChIKey of N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is MBMFVKCRQJOSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S2/c1-16(2)12-15-34-20-7-5-4-6-19(20)22(30)28-24(35)27-17-8-10-18(11-9-17)36(31,32)29-21-23(33-3)26-14-13-25-21/h4-11,13-14,16H,12,15H2,1-3H3,(H,25,29)(H2,27,28,30,35).
What are the key properties of N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide?
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 529.64 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 54783133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).