1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea

C34H35F3N6O3S — CID 154046456

About 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea

1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea (PubChem CID 154046456) has the molecular formula C34H35F3N6O3S and a molecular weight of 664.75 g/mol. Its IUPAC name is 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea.

Molecular Properties

• Compound Name: 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea
• PubChem CID: 154046456
• Molecular Formula: C34H35F3N6O3S
• Molecular Weight: 664.75 g/mol
• Exact Mass: 664.24
• IUPAC Name: 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea
• SMILES: COc1ccc(C(C)C)c(N2C(=NC(=O)NC3CC3c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c1
• InChI: InChI=1S/C34H35F3N6O3S/c1-20(2)27-14-13-26(45-4)17-30(27)43-21(3)15-16-47-33(43)40-32(44)39-29-18-28(29)22-5-7-23(8-6-22)31-38-19-42(41-31)24-9-11-25(12-10-24)46-34(35,36)37/h5-14,17,19-21,28-29H,15-16,18H2,1-4H3,(H,39,44)
• InChIKey: FAKAQYTVUPEUAA-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 93.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.75
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea?

The IUPAC name of 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea (CID 154046456) is 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea.

What is the SMILES notation for 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea?

The canonical SMILES for 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea is COc1ccc(C(C)C)c(N2C(=NC(=O)NC3CC3c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c1.

What is the InChIKey of 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea?

The InChIKey is FAKAQYTVUPEUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O3S/c1-20(2)27-14-13-26(45-4)17-30(27)43-21(3)15-16-47-33(43)40-32(44)39-29-18-28(29)22-5-7-23(8-6-22)31-38-19-42(41-31)24-9-11-25(12-10-24)46-34(35,36)37/h5-14,17,19-21,28-29H,15-16,18H2,1-4H3,(H,39,44).

What are the key properties of 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea?

1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea has a molecular weight of 664.75 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methoxy-2-propan-2-ylphenyl)-4-methyl-1,3-thiazinan-2-ylidene]-3-[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea is sourced from PubChem (CID 154046456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).