1-[4-oxo-3-[2-propan-2-yl-5-[4-propan-2-yl-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoylcarbamothioylamino]phenyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

C58H52F6N12O5S2 — CID 162594118

About 1-[4-oxo-3-[2-propan-2-yl-5-[4-propan-2-yl-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoylcarbamothioylamino]phenyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea

1-[4-oxo-3-[2-propan-2-yl-5-[4-propan-2-yl-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoylcarbamothioylamino]phenyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (PubChem CID 162594118) has the molecular formula C58H52F6N12O5S2 and a molecular weight of 1175.25 g/mol. Its IUPAC name is 1-[4-oxo-3-[2-propan-2-yl-5-[4-propan-2-yl-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoylcarbamothioylamino]phenyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-oxo-3-[2-propan-2-yl-5-[4-propan-2-yl-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoylcarbamothioylamino]phenyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• PubChem CID: 162594118
• Molecular Formula: C58H52F6N12O5S2
• Molecular Weight: 1175.25 g/mol
• Exact Mass: 1174.35
• IUPAC Name: 1-[4-oxo-3-[2-propan-2-yl-5-[4-propan-2-yl-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoylcarbamothioylamino]phenyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea
• SMILES: CC(C)c1ccc(-c2ccc(C(C)C)c(N3C(=O)CSC3=NC(=O)NCCc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)c2)cc1NC(=S)NC(=O)NCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C58H52F6N12O5S2/c1-34(2)46-23-13-40(29-48(46)69-55(82)70-53(78)65-27-25-36-5-9-38(10-6-36)51-67-32-74(72-51)42-15-19-44(20-16-42)80-57(59,60)61)41-14-24-47(35(3)4)49(30-41)76-50(77)31-83-56(76)71-54(79)66-28-26-37-7-11-39(12-8-37)52-68-33-75(73-52)43-17-21-45(22-18-43)81-58(62,63)64/h5-24,29-30,32-35H,25-28,31H2,1-4H3,(H,66,79)(H3,65,69,70,78,82)
• InChIKey: RVWPCMHNAMOGPW-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 194.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.25
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-3-[2-propan-2-yl-5-[4-propan-2-yl-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoylcarbamothioylamino]phenyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The IUPAC name of 1-[4-oxo-3-[2-propan-2-yl-5-[4-propan-2-yl-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoylcarbamothioylamino]phenyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea (CID 162594118) is 1-[4-oxo-3-[2-propan-2-yl-5-[4-propan-2-yl-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoylcarbamothioylamino]phenyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea.

What is the SMILES notation for 1-[4-oxo-3-[2-propan-2-yl-5-[4-propan-2-yl-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoylcarbamothioylamino]phenyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The canonical SMILES for 1-[4-oxo-3-[2-propan-2-yl-5-[4-propan-2-yl-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoylcarbamothioylamino]phenyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is CC(C)c1ccc(-c2ccc(C(C)C)c(N3C(=O)CSC3=NC(=O)NCCc3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)c2)cc1NC(=S)NC(=O)NCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-[4-oxo-3-[2-propan-2-yl-5-[4-propan-2-yl-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoylcarbamothioylamino]phenyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

The InChIKey is RVWPCMHNAMOGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52F6N12O5S2/c1-34(2)46-23-13-40(29-48(46)69-55(82)70-53(78)65-27-25-36-5-9-38(10-6-36)51-67-32-74(72-51)42-15-19-44(20-16-42)80-57(59,60)61)41-14-24-47(35(3)4)49(30-41)76-50(77)31-83-56(76)71-54(79)66-28-26-37-7-11-39(12-8-37)52-68-33-75(73-52)43-17-21-45(22-18-43)81-58(62,63)64/h5-24,29-30,32-35H,25-28,31H2,1-4H3,(H,66,79)(H3,65,69,70,78,82).

What are the key properties of 1-[4-oxo-3-[2-propan-2-yl-5-[4-propan-2-yl-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoylcarbamothioylamino]phenyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea?

1-[4-oxo-3-[2-propan-2-yl-5-[4-propan-2-yl-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoylcarbamothioylamino]phenyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea has a molecular weight of 1175.25 g/mol, XLogP of 12.52, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-oxo-3-[2-propan-2-yl-5-[4-propan-2-yl-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylcarbamoylcarbamothioylamino]phenyl]phenyl]-1,3-thiazolidin-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]urea is sourced from PubChem (CID 162594118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).