2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

C25H22N4O4S3 — CID 19628436

IUPAC2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C25H22N4O4S3/c30-23(21-8-4-5-9-22(21)33-16-14-18-6-2-1-3-7-18)28-24(34)27-19-10-12-20(13-11-19)36(31,32)29-25-26-15-17-35-25/h1-13,15,17H,14,16H2,(H,26,29)(H2,27,28,30,34)
InChIKeyFEDSTHXXWYGXBE-UHFFFAOYSA-N
MW538.68 g/mol
LogP4.69
Rot. Bonds9

About 2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 19628436) has the molecular formula C25H22N4O4S3 and a molecular weight of 538.68 g/mol. Its IUPAC name is 2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID19628436
Molecular FormulaC25H22N4O4S3
Molecular Weight538.68 g/mol
Exact Mass538.08
IUPAC Name2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C25H22N4O4S3/c30-23(21-8-4-5-9-22(21)33-16-14-18-6-2-1-3-7-18)28-24(34)27-19-10-12-20(13-11-19)36(31,32)29-25-26-15-17-35-25/h1-13,15,17H,14,16H2,(H,26,29)(H2,27,28,30,34)
InChIKeyFEDSTHXXWYGXBE-UHFFFAOYSA-N
XLogP4.69
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 54.69
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

2-hexoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4942599
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628476
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628447
2-(2-ethoxyethoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 17122725
N-[[4-[benzyl(methyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628345
1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25046100
3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4642089
N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628362
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954628
3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4956064
5-bromo-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046578
3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4957664

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 19628436) is 2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1OCCc1ccccc1.
What is the InChIKey of 2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is FEDSTHXXWYGXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S3/c30-23(21-8-4-5-9-22(21)33-16-14-18-6-2-1-3-7-18)28-24(34)27-19-10-12-20(13-11-19)36(31,32)29-25-26-15-17-35-25/h1-13,15,17H,14,16H2,(H,26,29)(H2,27,28,30,34).
What are the key properties of 2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 538.68 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 19628436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).