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

C19H16N6O6S2 — CID 54783138

IUPACN-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-nitrobenzamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H16N6O6S2/c1-31-18-16(20-10-11-21-18)24-33(29,30)15-8-4-13(5-9-15)22-19(32)23-17(26)12-2-6-14(7-3-12)25(27)28/h2-11H,1H3,(H,20,24)(H2,22,23,26,32)
InChIKeyPFMOTLKIOHRBJE-UHFFFAOYSA-N
MW488.51 g/mol
LogP2.32
Rot. Bonds7

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

N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-nitrobenzamide (PubChem CID 54783138) has the molecular formula C19H16N6O6S2 and a molecular weight of 488.51 g/mol. Its IUPAC name is N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-nitrobenzamide
PubChem CID54783138
Molecular FormulaC19H16N6O6S2
Molecular Weight488.51 g/mol
Exact Mass488.06
IUPAC NameN-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-nitrobenzamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H16N6O6S2/c1-31-18-16(20-10-11-21-18)24-33(29,30)15-8-4-13(5-9-15)22-19(32)23-17(26)12-2-6-14(7-3-12)25(27)28/h2-11H,1H3,(H,20,24)(H2,22,23,26,32)
InChIKeyPFMOTLKIOHRBJE-UHFFFAOYSA-N
XLogP2.32
TPSA165.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 54783087
N-(3-methoxypyrazin-2-yl)-4-nitrobenzenesulfonamide
CID 101043457
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide
CID 54783157
3-ethoxy-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783109
N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]-4-propan-2-ylbenzamide
CID 54783017
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
2-cyano-N-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]acetamide
CID 168520143
1-[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]-3-(4-methylphenyl)urea
CID 3424492
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 54783047
2-(2-ethoxyethoxy)-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783045
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54783133

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-nitrobenzamide (CID 54783138) is N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-nitrobenzamide is COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-nitrobenzamide?
The InChIKey is PFMOTLKIOHRBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O6S2/c1-31-18-16(20-10-11-21-18)24-33(29,30)15-8-4-13(5-9-15)22-19(32)23-17(26)12-2-6-14(7-3-12)25(27)28/h2-11H,1H3,(H,20,24)(H2,22,23,26,32).
What are the key properties of N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-nitrobenzamide?
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-nitrobenzamide has a molecular weight of 488.51 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 54783138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).