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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[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
SMILESCOc1ccc(C(C)C)c(N2C(=NC(=O)NC3CC3c3ccc(-c4ncn(-c5ccc(OC(F)(F)F)cc5)n4)cc3)SCCC2C)c1
InChIInChI=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)
InChIKeyFAKAQYTVUPEUAA-UHFFFAOYSA-N
MW664.75 g/mol
LogP7.92
Rot. Bonds8
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).
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Sources
- PubChem CID 154046456 — identifiers, structure, computed properties (public domain)
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