N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide

C22H23N5O6S2 — CID 4635813

IUPACN-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccccc3C)cc2)nc(OC)n1
InChIInChI=1S/C22H23N5O6S2/c1-14-6-4-5-7-17(14)33-13-19(28)25-22(34)23-15-8-10-16(11-9-15)35(29,30)27-18-12-20(31-2)26-21(24-18)32-3/h4-12H,13H2,1-3H3,(H,24,26,27)(H2,23,25,28,34)
InChIKeyQHHHRBYNXSYAFH-UHFFFAOYSA-N
MW517.59 g/mol
LogP2.50
Rot. Bonds9

About N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide

N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide (PubChem CID 4635813) has the molecular formula C22H23N5O6S2 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
PubChem CID4635813
Molecular FormulaC22H23N5O6S2
Molecular Weight517.59 g/mol
Exact Mass517.11
IUPAC NameN-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccccc3C)cc2)nc(OC)n1
InChIInChI=1S/C22H23N5O6S2/c1-14-6-4-5-7-17(14)33-13-19(28)25-22(34)23-15-8-10-16(11-9-15)35(29,30)27-18-12-20(31-2)26-21(24-18)32-3/h4-12H,13H2,1-3H3,(H,24,26,27)(H2,23,25,28,34)
InChIKeyQHHHRBYNXSYAFH-UHFFFAOYSA-N
XLogP2.50
TPSA140.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-naphthalen-1-yloxyacetamide
CID 4513589
methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4660134
2-(4-chloro-2-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
CID 5218053
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea
CID 4985480
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-methylpropanamide
CID 4778784
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-pyridin-4-ylthiourea
CID 134129947
2-(2-bromo-4-phenylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
CID 4960634
2-(4-bromo-3-methylphenoxy)-N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
CID 4026517
3-phenylpropyl 5-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923292
N-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 1076758
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956868
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 4636128

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide (CID 4635813) is N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide is COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccccc3C)cc2)nc(OC)n1.
What is the InChIKey of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
The InChIKey is QHHHRBYNXSYAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O6S2/c1-14-6-4-5-7-17(14)33-13-19(28)25-22(34)23-15-8-10-16(11-9-15)35(29,30)27-18-12-20(31-2)26-21(24-18)32-3/h4-12H,13H2,1-3H3,(H,24,26,27)(H2,23,25,28,34).
What are the key properties of N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide?
N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide has a molecular weight of 517.59 g/mol, XLogP of 2.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 4635813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).