(3Z)-1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea

C32H32F4N6O2S — CID 90438326

About (3Z)-1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea

(3Z)-1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea (PubChem CID 90438326) has the molecular formula C32H32F4N6O2S and a molecular weight of 640.71 g/mol. Its IUPAC name is (3Z)-1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea
• PubChem CID: 90438326
• Molecular Formula: C32H32F4N6O2S
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.22
• IUPAC Name: (3Z)-1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea
• SMILES: CC(C)c1ccccc1N1CCCS/C1=N\C(=O)NC(C)C(F)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C32H32F4N6O2S/c1-20(2)26-7-4-5-8-27(26)41-17-6-18-45-31(41)39-30(43)38-21(3)28(33)22-9-11-23(12-10-22)29-37-19-42(40-29)24-13-15-25(16-14-24)44-32(34,35)36/h4-5,7-16,19-21,28H,6,17-18H2,1-3H3,(H,38,43)/b39-31-
• InChIKey: OMQOGEQDPHLGGJ-RZLPTWENSA-N
• XLogP: 8.06
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea?

The IUPAC name of (3Z)-1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea (CID 90438326) is (3Z)-1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea.

What is the SMILES notation for (3Z)-1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea?

The canonical SMILES for (3Z)-1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea is CC(C)c1ccccc1N1CCCS/C1=N\C(=O)NC(C)C(F)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of (3Z)-1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea?

The InChIKey is OMQOGEQDPHLGGJ-RZLPTWENSA-N. The full InChI is InChI=1S/C32H32F4N6O2S/c1-20(2)26-7-4-5-8-27(26)41-17-6-18-45-31(41)39-30(43)38-21(3)28(33)22-9-11-23(12-10-22)29-37-19-42(40-29)24-13-15-25(16-14-24)44-32(34,35)36/h4-5,7-16,19-21,28H,6,17-18H2,1-3H3,(H,38,43)/b39-31-.

What are the key properties of (3Z)-1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea?

(3Z)-1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea has a molecular weight of 640.71 g/mol, XLogP of 8.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[1-fluoro-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propan-2-yl]-3-[3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea is sourced from PubChem (CID 90438326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).