ethyl N'-(5-chloro-2-propan-2-ylphenyl)-N-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylcarbamoyl]carbamimidothioate

C29H28ClF3N6O2S — CID 137247722

About ethyl N'-(5-chloro-2-propan-2-ylphenyl)-N-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylcarbamoyl]carbamimidothioate

ethyl N'-(5-chloro-2-propan-2-ylphenyl)-N-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylcarbamoyl]carbamimidothioate (PubChem CID 137247722) has the molecular formula C29H28ClF3N6O2S and a molecular weight of 617.10 g/mol. Its IUPAC name is ethyl N'-(5-chloro-2-propan-2-ylphenyl)-N-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylcarbamoyl]carbamimidothioate.

Molecular Properties

• Compound Name: ethyl N'-(5-chloro-2-propan-2-ylphenyl)-N-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylcarbamoyl]carbamimidothioate
• PubChem CID: 137247722
• Molecular Formula: C29H28ClF3N6O2S
• Molecular Weight: 617.10 g/mol
• Exact Mass: 616.16
• IUPAC Name: ethyl N'-(5-chloro-2-propan-2-ylphenyl)-N-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylcarbamoyl]carbamimidothioate
• SMILES: CCS/C(=N\c1cc(Cl)ccc1C(C)C)NC(=O)NCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C29H28ClF3N6O2S/c1-4-42-28(36-25-15-21(30)8-13-24(25)18(2)3)37-27(40)34-16-19-6-5-7-20(14-19)26-35-17-39(38-26)22-9-11-23(12-10-22)41-29(31,32)33/h5-15,17-18H,4,16H2,1-3H3,(H2,34,36,37,40)
• InChIKey: NGFYZYMUBUUVFQ-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 93.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.10
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N'-(5-chloro-2-propan-2-ylphenyl)-N-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylcarbamoyl]carbamimidothioate?

The IUPAC name of ethyl N'-(5-chloro-2-propan-2-ylphenyl)-N-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylcarbamoyl]carbamimidothioate (CID 137247722) is ethyl N'-(5-chloro-2-propan-2-ylphenyl)-N-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylcarbamoyl]carbamimidothioate.

What is the SMILES notation for ethyl N'-(5-chloro-2-propan-2-ylphenyl)-N-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylcarbamoyl]carbamimidothioate?

The canonical SMILES for ethyl N'-(5-chloro-2-propan-2-ylphenyl)-N-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylcarbamoyl]carbamimidothioate is CCS/C(=N\c1cc(Cl)ccc1C(C)C)NC(=O)NCc1cccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)c1.

What is the InChIKey of ethyl N'-(5-chloro-2-propan-2-ylphenyl)-N-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylcarbamoyl]carbamimidothioate?

The InChIKey is NGFYZYMUBUUVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N6O2S/c1-4-42-28(36-25-15-21(30)8-13-24(25)18(2)3)37-27(40)34-16-19-6-5-7-20(14-19)26-35-17-39(38-26)22-9-11-23(12-10-22)41-29(31,32)33/h5-15,17-18H,4,16H2,1-3H3,(H2,34,36,37,40).

What are the key properties of ethyl N'-(5-chloro-2-propan-2-ylphenyl)-N-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylcarbamoyl]carbamimidothioate?

ethyl N'-(5-chloro-2-propan-2-ylphenyl)-N-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylcarbamoyl]carbamimidothioate has a molecular weight of 617.10 g/mol, XLogP of 7.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N'-(5-chloro-2-propan-2-ylphenyl)-N-[[3-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylcarbamoyl]carbamimidothioate is sourced from PubChem (CID 137247722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).