1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea

C27H34N4OS2 — CID 155429003

About 1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea

1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea (PubChem CID 155429003) has the molecular formula C27H34N4OS2 and a molecular weight of 494.73 g/mol. Its IUPAC name is 1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea
• PubChem CID: 155429003
• Molecular Formula: C27H34N4OS2
• Molecular Weight: 494.73 g/mol
• Exact Mass: 494.22
• IUPAC Name: 1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea
• SMILES: CC(C)(C)NSc1cc(NC(=O)NCc2ccccc2)ccc1-c1cnc(C2CCCCC2)s1
• InChI: InChI=1S/C27H34N4OS2/c1-27(2,3)31-34-23-16-21(30-26(32)29-17-19-10-6-4-7-11-19)14-15-22(23)24-18-28-25(33-24)20-12-8-5-9-13-20/h4,6-7,10-11,14-16,18,20,31H,5,8-9,12-13,17H2,1-3H3,(H2,29,30,32)
• InChIKey: ZOLFVWMYMBBZNM-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 66.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.73
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea?

The IUPAC name of 1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea (CID 155429003) is 1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea.

What is the SMILES notation for 1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea?

The canonical SMILES for 1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea is CC(C)(C)NSc1cc(NC(=O)NCc2ccccc2)ccc1-c1cnc(C2CCCCC2)s1.

What is the InChIKey of 1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea?

The InChIKey is ZOLFVWMYMBBZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4OS2/c1-27(2,3)31-34-23-16-21(30-26(32)29-17-19-10-6-4-7-11-19)14-15-22(23)24-18-28-25(33-24)20-12-8-5-9-13-20/h4,6-7,10-11,14-16,18,20,31H,5,8-9,12-13,17H2,1-3H3,(H2,29,30,32).

What are the key properties of 1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea?

1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea has a molecular weight of 494.73 g/mol, XLogP of 7.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]urea is sourced from PubChem (CID 155429003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).