1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea

C34H34F3N7O2S — CID 123694644

About 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea

1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea (PubChem CID 123694644) has the molecular formula C34H34F3N7O2S and a molecular weight of 661.75 g/mol. Its IUPAC name is 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea
• PubChem CID: 123694644
• Molecular Formula: C34H34F3N7O2S
• Molecular Weight: 661.75 g/mol
• Exact Mass: 661.24
• IUPAC Name: 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea
• SMILES: CCCc1ccc(C)cc1N1C(=NC(=O)NCC(C#N)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCCC1C
• InChI: InChI=1S/C34H34F3N7O2S/c1-4-5-25-7-6-22(2)18-30(25)44-23(3)16-17-47-33(44)41-32(45)39-20-27(19-38)24-8-10-26(11-9-24)31-40-21-43(42-31)28-12-14-29(15-13-28)46-34(35,36)37/h6-15,18,21,23,27H,4-5,16-17,20H2,1-3H3,(H,39,45)
• InChIKey: JTBDOLDFSJOCBB-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 108.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.75
LogP ≤ 5	7.80
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-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea?

The IUPAC name of 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea (CID 123694644) is 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea.

What is the SMILES notation for 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea?

The canonical SMILES for 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea is CCCc1ccc(C)cc1N1C(=NC(=O)NCC(C#N)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)SCCC1C.

What is the InChIKey of 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea?

The InChIKey is JTBDOLDFSJOCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N7O2S/c1-4-5-25-7-6-22(2)18-30(25)44-23(3)16-17-47-33(44)41-32(45)39-20-27(19-38)24-8-10-26(11-9-24)31-40-21-43(42-31)28-12-14-29(15-13-28)46-34(35,36)37/h6-15,18,21,23,27H,4-5,16-17,20H2,1-3H3,(H,39,45).

What are the key properties of 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea?

1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea has a molecular weight of 661.75 g/mol, XLogP of 7.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethyl]-3-[4-methyl-3-(5-methyl-2-propylphenyl)-1,3-thiazinan-2-ylidene]urea is sourced from PubChem (CID 123694644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).