1-[4-[5-[4-(3-benzyl-2-oxoimidazolidin-1-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea

C33H38N6O3S3 — CID 137412027

About 1-[4-[5-[4-(3-benzyl-2-oxoimidazolidin-1-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea

1-[4-[5-[4-(3-benzyl-2-oxoimidazolidin-1-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea (PubChem CID 137412027) has the molecular formula C33H38N6O3S3 and a molecular weight of 662.91 g/mol. Its IUPAC name is 1-[4-[5-[4-(3-benzyl-2-oxoimidazolidin-1-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea.

Molecular Properties

• Compound Name: 1-[4-[5-[4-(3-benzyl-2-oxoimidazolidin-1-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea
• PubChem CID: 137412027
• Molecular Formula: C33H38N6O3S3
• Molecular Weight: 662.91 g/mol
• Exact Mass: 662.22
• IUPAC Name: 1-[4-[5-[4-(3-benzyl-2-oxoimidazolidin-1-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea
• SMILES: CC(C)NC(=S)Nc1ccc(-c2ncc(-c3ccc(N4CCN(Cc5ccccc5)C4=O)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
• InChI: InChI=1S/C33H38N6O3S3/c1-22(2)35-31(43)36-25-13-11-24(12-14-25)30-34-20-28(44-30)27-16-15-26(19-29(27)45(41,42)37-33(3,4)5)39-18-17-38(32(39)40)21-23-9-7-6-8-10-23/h6-16,19-20,22,37H,17-18,21H2,1-5H3,(H2,35,36,43)
• InChIKey: KLRSSXBONQFIHF-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 106.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.91
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-(3-benzyl-2-oxoimidazolidin-1-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea?

The IUPAC name of 1-[4-[5-[4-(3-benzyl-2-oxoimidazolidin-1-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea (CID 137412027) is 1-[4-[5-[4-(3-benzyl-2-oxoimidazolidin-1-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea.

What is the SMILES notation for 1-[4-[5-[4-(3-benzyl-2-oxoimidazolidin-1-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea?

The canonical SMILES for 1-[4-[5-[4-(3-benzyl-2-oxoimidazolidin-1-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1ccc(-c2ncc(-c3ccc(N4CCN(Cc5ccccc5)C4=O)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.

What is the InChIKey of 1-[4-[5-[4-(3-benzyl-2-oxoimidazolidin-1-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea?

The InChIKey is KLRSSXBONQFIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O3S3/c1-22(2)35-31(43)36-25-13-11-24(12-14-25)30-34-20-28(44-30)27-16-15-26(19-29(27)45(41,42)37-33(3,4)5)39-18-17-38(32(39)40)21-23-9-7-6-8-10-23/h6-16,19-20,22,37H,17-18,21H2,1-5H3,(H2,35,36,43).

What are the key properties of 1-[4-[5-[4-(3-benzyl-2-oxoimidazolidin-1-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea?

1-[4-[5-[4-(3-benzyl-2-oxoimidazolidin-1-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea has a molecular weight of 662.91 g/mol, XLogP of 6.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[4-(3-benzyl-2-oxoimidazolidin-1-yl)-2-(tert-butylsulfamoyl)phenyl]-1,3-thiazol-2-yl]phenyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 137412027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).