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

C33H40N6O3S3 — CID 137411875

IUPAC1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea
SMILESCC(C)NC(=S)Nc1ccc(-c2ncc(-c3ccc(N(C)C(=O)N(C)Cc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C33H40N6O3S3/c1-22(2)35-31(43)36-25-15-13-24(14-16-25)30-34-20-28(44-30)27-18-17-26(19-29(27)45(41,42)37-33(3,4)5)39(7)32(40)38(6)21-23-11-9-8-10-12-23/h8-20,22,37H,21H2,1-7H3,(H2,35,36,43)
InChIKeySUNJGTRZWSRYJF-UHFFFAOYSA-N
MW664.92 g/mol
LogP6.94
Rot. Bonds9

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

1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea (PubChem CID 137411875) has the molecular formula C33H40N6O3S3 and a molecular weight of 664.92 g/mol. Its IUPAC name is 1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea
PubChem CID137411875
Molecular FormulaC33H40N6O3S3
Molecular Weight664.92 g/mol
Exact Mass664.23
IUPAC Name1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea
SMILESCC(C)NC(=S)Nc1ccc(-c2ncc(-c3ccc(N(C)C(=O)N(C)Cc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C33H40N6O3S3/c1-22(2)35-31(43)36-25-15-13-24(14-16-25)30-34-20-28(44-30)27-18-17-26(19-29(27)45(41,42)37-33(3,4)5)39(7)32(40)38(6)21-23-11-9-8-10-12-23/h8-20,22,37H,21H2,1-7H3,(H2,35,36,43)
InChIKeySUNJGTRZWSRYJF-UHFFFAOYSA-N
XLogP6.94
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.92
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea?
The IUPAC name of 1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea (CID 137411875) is 1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea.
What is the SMILES notation for 1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea?
The canonical SMILES for 1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea is CC(C)NC(=S)Nc1ccc(-c2ncc(-c3ccc(N(C)C(=O)N(C)Cc4ccccc4)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.
What is the InChIKey of 1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea?
The InChIKey is SUNJGTRZWSRYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O3S3/c1-22(2)35-31(43)36-25-15-13-24(14-16-25)30-34-20-28(44-30)27-18-17-26(19-29(27)45(41,42)37-33(3,4)5)39(7)32(40)38(6)21-23-11-9-8-10-12-23/h8-20,22,37H,21H2,1-7H3,(H2,35,36,43).
What are the key properties of 1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea?
1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea has a molecular weight of 664.92 g/mol, XLogP of 6.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(tert-butylsulfamoyl)-4-[2-[4-(propan-2-ylcarbamothioylamino)phenyl]-1,3-thiazol-5-yl]phenyl]-1,3-dimethylurea is sourced from PubChem (CID 137411875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).