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

C31H26F3N7O2S — CID 90439419

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

(3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]urea (PubChem CID 90439419) has the molecular formula C31H26F3N7O2S and a molecular weight of 617.66 g/mol. Its IUPAC name is (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]urea.

Molecular Properties

• Compound Name: (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]urea
• PubChem CID: 90439419
• Molecular Formula: C31H26F3N7O2S
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.18
• IUPAC Name: (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]urea
• SMILES: Cc1cccc(C)c1N1CCCS/C1=N\C(=O)N/C=C(\C#N)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C31H26F3N7O2S/c1-20-5-3-6-21(2)27(20)40-15-4-16-44-30(40)38-29(42)36-18-24(17-35)22-7-9-23(10-8-22)28-37-19-41(39-28)25-11-13-26(14-12-25)43-31(32,33)34/h3,5-14,18-19H,4,15-16H2,1-2H3,(H,36,42)/b24-18+,38-30-
• InChIKey: ILUDIDBCHHDHIE-ZBLVAYEASA-N
• XLogP: 7.02
• TPSA: 108.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	7.02
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 (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]urea?

The IUPAC name of (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]urea (CID 90439419) is (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]urea.

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

The canonical SMILES for (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]urea is Cc1cccc(C)c1N1CCCS/C1=N\C(=O)N/C=C(\C#N)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

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

The InChIKey is ILUDIDBCHHDHIE-ZBLVAYEASA-N. The full InChI is InChI=1S/C31H26F3N7O2S/c1-20-5-3-6-21(2)27(20)40-15-4-16-44-30(40)38-29(42)36-18-24(17-35)22-7-9-23(10-8-22)28-37-19-41(39-28)25-11-13-26(14-12-25)43-31(32,33)34/h3,5-14,18-19H,4,15-16H2,1-2H3,(H,36,42)/b24-18+,38-30-.

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

(3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]urea has a molecular weight of 617.66 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-[(Z)-2-cyano-2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethenyl]-3-[3-(2,6-dimethylphenyl)-1,3-thiazinan-2-ylidene]urea is sourced from PubChem (CID 90439419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).