1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea

C32H28F3N7O2S — CID 147728674

About 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea

1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea (PubChem CID 147728674) has the molecular formula C32H28F3N7O2S and a molecular weight of 631.68 g/mol. Its IUPAC name is 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea.

Molecular Properties

• Compound Name: 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea
• PubChem CID: 147728674
• Molecular Formula: C32H28F3N7O2S
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.20
• IUPAC Name: 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea
• SMILES: Cc1cc(C)c(N2CCCSC2=NC(=O)N/C=C(\C#N)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1
• InChI: InChI=1S/C32H28F3N7O2S/c1-20-15-21(2)28(22(3)16-20)41-13-4-14-45-31(41)39-30(43)37-18-25(17-36)23-5-7-24(8-6-23)29-38-19-42(40-29)26-9-11-27(12-10-26)44-32(33,34)35/h5-12,15-16,18-19H,4,13-14H2,1-3H3,(H,37,43)/b25-18+,39-31?
• InChIKey: GXZKLUAEGYTRGE-MCFLFQDRSA-N
• XLogP: 7.33
• TPSA: 108.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea?

The IUPAC name of 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea (CID 147728674) is 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea.

What is the SMILES notation for 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea?

The canonical SMILES for 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea is Cc1cc(C)c(N2CCCSC2=NC(=O)N/C=C(\C#N)c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C)c1.

What is the InChIKey of 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea?

The InChIKey is GXZKLUAEGYTRGE-MCFLFQDRSA-N. The full InChI is InChI=1S/C32H28F3N7O2S/c1-20-15-21(2)28(22(3)16-20)41-13-4-14-45-31(41)39-30(43)37-18-25(17-36)23-5-7-24(8-6-23)29-38-19-42(40-29)26-9-11-27(12-10-26)44-32(33,34)35/h5-12,15-16,18-19H,4,13-14H2,1-3H3,(H,37,43)/b25-18+,39-31?.

What are the key properties of 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea?

1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea has a molecular weight of 631.68 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,4,6-trimethylphenyl)-1,3-thiazinan-2-ylidene]urea is sourced from PubChem (CID 147728674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).