N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide

C22H23N5O4S2 — CID 54783087

IUPACN-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H23N5O4S2/c1-14(2)15-4-6-16(7-5-15)20(28)26-22(32)25-17-8-10-18(11-9-17)33(29,30)27-19-21(31-3)24-13-12-23-19/h4-14H,1-3H3,(H,23,27)(H2,25,26,28,32)
InChIKeyKOHBTNPDIAFNIJ-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.54
Rot. Bonds7

About N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide

N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 54783087) has the molecular formula C22H23N5O4S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
PubChem CID54783087
Molecular FormulaC22H23N5O4S2
Molecular Weight485.59 g/mol
Exact Mass485.12
IUPAC NameN-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H23N5O4S2/c1-14(2)15-4-6-16(7-5-15)20(28)26-22(32)25-17-8-10-18(11-9-17)33(29,30)27-19-21(31-3)24-13-12-23-19/h4-14H,1-3H3,(H,23,27)(H2,25,26,28,32)
InChIKeyKOHBTNPDIAFNIJ-UHFFFAOYSA-N
XLogP3.54
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]-4-propan-2-ylbenzamide
CID 54783017
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-nitrobenzamide
CID 54783138
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide
CID 54783157
N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177606
3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783109
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177641
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54783133
N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 1040639
2-methoxyethyl 4-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 54783030
5-bromo-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54783056
1-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)urea
CID 3424492
2-chloro-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]benzamide
CID 22693790

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide (CID 54783087) is N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide is COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The InChIKey is KOHBTNPDIAFNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S2/c1-14(2)15-4-6-16(7-5-15)20(28)26-22(32)25-17-8-10-18(11-9-17)33(29,30)27-19-21(31-3)24-13-12-23-19/h4-14H,1-3H3,(H,23,27)(H2,25,26,28,32).
What are the key properties of N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 485.59 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 54783087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).