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

C35H39F3N6O2S — CID 123201016

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

1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea (PubChem CID 123201016) has the molecular formula C35H39F3N6O2S and a molecular weight of 664.80 g/mol. Its IUPAC name is 1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea
• PubChem CID: 123201016
• Molecular Formula: C35H39F3N6O2S
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.28
• IUPAC Name: 1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea
• SMILES: CC(C)c1ccccc1N1C(=NC(=O)NCC(C)(C)Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCCC1C
• InChI: InChI=1S/C35H39F3N6O2S/c1-23(2)29-8-6-7-9-30(29)44-24(3)18-19-47-33(44)41-32(45)39-21-34(4,5)20-25-10-12-26(13-11-25)31-40-22-43(42-31)27-14-16-28(17-15-27)46-35(36,37)38/h6-17,22-24H,18-21H2,1-5H3,(H,39,45)
• InChIKey: NLWXZPSLEHCXHO-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	8.62
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 1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea?

The IUPAC name of 1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea (CID 123201016) is 1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea.

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

The canonical SMILES for 1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea is CC(C)c1ccccc1N1C(=NC(=O)NCC(C)(C)Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCCC1C.

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

The InChIKey is NLWXZPSLEHCXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N6O2S/c1-23(2)29-8-6-7-9-30(29)44-24(3)18-19-47-33(44)41-32(45)39-21-34(4,5)20-25-10-12-26(13-11-25)31-40-22-43(42-31)27-14-16-28(17-15-27)46-35(36,37)38/h6-17,22-24H,18-21H2,1-5H3,(H,39,45).

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

1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea has a molecular weight of 664.80 g/mol, XLogP of 8.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,2-dimethyl-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propyl]-3-[4-methyl-3-(2-propan-2-ylphenyl)-1,3-thiazinan-2-ylidene]urea is sourced from PubChem (CID 123201016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).