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

C23H26N4O4S3 — CID 4942599

IUPAC2-hexoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H26N4O4S3/c1-2-3-4-7-15-31-20-9-6-5-8-19(20)21(28)26-22(32)25-17-10-12-18(13-11-17)34(29,30)27-23-24-14-16-33-23/h5-6,8-14,16H,2-4,7,15H2,1H3,(H,24,27)(H2,25,26,28,32)
InChIKeyLFCZTKSYVWUACV-UHFFFAOYSA-N
MW518.69 g/mol
LogP5.03
Rot. Bonds11

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

2-hexoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 4942599) has the molecular formula C23H26N4O4S3 and a molecular weight of 518.69 g/mol. Its IUPAC name is 2-hexoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-hexoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID4942599
Molecular FormulaC23H26N4O4S3
Molecular Weight518.69 g/mol
Exact Mass518.11
IUPAC Name2-hexoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H26N4O4S3/c1-2-3-4-7-15-31-20-9-6-5-8-19(20)21(28)26-22(32)25-17-10-12-18(13-11-17)34(29,30)27-23-24-14-16-33-23/h5-6,8-14,16H,2-4,7,15H2,1H3,(H,24,27)(H2,25,26,28,32)
InChIKeyLFCZTKSYVWUACV-UHFFFAOYSA-N
XLogP5.03
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylethoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 19628436
2-(2-ethoxyethoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 17122725
3-bromo-4-butoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4956064
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942610
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
3,4,5-triethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4642089
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4957664
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-hexoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 4942599) is 2-hexoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-hexoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-hexoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 2-hexoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is LFCZTKSYVWUACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S3/c1-2-3-4-7-15-31-20-9-6-5-8-19(20)21(28)26-22(32)25-17-10-12-18(13-11-17)34(29,30)27-23-24-14-16-33-23/h5-6,8-14,16H,2-4,7,15H2,1H3,(H,24,27)(H2,25,26,28,32).
What are the key properties of 2-hexoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
2-hexoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 518.69 g/mol, XLogP of 5.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4942599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).