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

C28H36N4O2S2 — CID 167083645

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

1-[3-(tert-butylamino)oxysulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(1-phenylethyl)urea (PubChem CID 167083645) has the molecular formula C28H36N4O2S2 and a molecular weight of 524.76 g/mol. Its IUPAC name is 1-[3-(tert-butylamino)oxysulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(1-phenylethyl)urea.

Molecular Properties

• Compound Name: 1-[3-(tert-butylamino)oxysulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(1-phenylethyl)urea
• PubChem CID: 167083645
• Molecular Formula: C28H36N4O2S2
• Molecular Weight: 524.76 g/mol
• Exact Mass: 524.23
• IUPAC Name: 1-[3-(tert-butylamino)oxysulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(1-phenylethyl)urea
• SMILES: CC(NC(=O)Nc1ccc(-c2cnc(C3CCCCC3)s2)c(SONC(C)(C)C)c1)c1ccccc1
• InChI: InChI=1S/C28H36N4O2S2/c1-19(20-11-7-5-8-12-20)30-27(33)31-22-15-16-23(24(17-22)36-34-32-28(2,3)4)25-18-29-26(35-25)21-13-9-6-10-14-21/h5,7-8,11-12,15-19,21,32H,6,9-10,13-14H2,1-4H3,(H2,30,31,33)
• InChIKey: URBZSSSFXATFET-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 75.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.76
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-(tert-butylamino)oxysulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(1-phenylethyl)urea (CID 167083645) is 1-[3-(tert-butylamino)oxysulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(1-phenylethyl)urea.

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

The canonical SMILES for 1-[3-(tert-butylamino)oxysulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(1-phenylethyl)urea is CC(NC(=O)Nc1ccc(-c2cnc(C3CCCCC3)s2)c(SONC(C)(C)C)c1)c1ccccc1.

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

The InChIKey is URBZSSSFXATFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2S2/c1-19(20-11-7-5-8-12-20)30-27(33)31-22-15-16-23(24(17-22)36-34-32-28(2,3)4)25-18-29-26(35-25)21-13-9-6-10-14-21/h5,7-8,11-12,15-19,21,32H,6,9-10,13-14H2,1-4H3,(H2,30,31,33).

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

1-[3-(tert-butylamino)oxysulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(1-phenylethyl)urea has a molecular weight of 524.76 g/mol, XLogP of 8.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(tert-butylamino)oxysulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 167083645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).