5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide

C22H22BrN5O5S2 — CID 54783300

IUPAC5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)ncn2)cc1
InChIInChI=1S/C22H22BrN5O5S2/c1-3-10-33-18-9-4-14(23)11-17(18)21(29)27-22(34)26-15-5-7-16(8-6-15)35(30,31)28-19-12-20(32-2)25-13-24-19/h4-9,11-13H,3,10H2,1-2H3,(H,24,25,28)(H2,26,27,29,34)
InChIKeyUIZUWHNOOCSZAW-UHFFFAOYSA-N
MW580.49 g/mol
LogP3.96
Rot. Bonds9

About 5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide

5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide (PubChem CID 54783300) has the molecular formula C22H22BrN5O5S2 and a molecular weight of 580.49 g/mol. Its IUPAC name is 5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
PubChem CID54783300
Molecular FormulaC22H22BrN5O5S2
Molecular Weight580.49 g/mol
Exact Mass579.02
IUPAC Name5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)ncn2)cc1
InChIInChI=1S/C22H22BrN5O5S2/c1-3-10-33-18-9-4-14(23)11-17(18)21(29)27-22(34)26-15-5-7-16(8-6-15)35(30,31)28-19-12-20(32-2)25-13-24-19/h4-9,11-13H,3,10H2,1-2H3,(H,24,25,28)(H2,26,27,29,34)
InChIKeyUIZUWHNOOCSZAW-UHFFFAOYSA-N
XLogP3.96
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.49
LogP ≤ 53.96
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-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methylbutoxy)benzamide
CID 54782861
5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
CID 17351953
5-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 17352047
5-bromo-2-butoxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17350442
5-bromo-N-[[4-[(3,5-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357546
5-bromo-N-[(4-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 17351997
5-bromo-2-(2-methoxyethoxy)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17357443
2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 25047127
4-butoxy-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783349
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350436
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide
CID 54783344
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide?
The IUPAC name of 5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide (CID 54783300) is 5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide?
The canonical SMILES for 5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide is CCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)ncn2)cc1.
What is the InChIKey of 5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide?
The InChIKey is UIZUWHNOOCSZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O5S2/c1-3-10-33-18-9-4-14(23)11-17(18)21(29)27-22(34)26-15-5-7-16(8-6-15)35(30,31)28-19-12-20(32-2)25-13-24-19/h4-9,11-13H,3,10H2,1-2H3,(H,24,25,28)(H2,26,27,29,34).
What are the key properties of 5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide?
5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide has a molecular weight of 580.49 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide is sourced from PubChem (CID 54783300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).