1-[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea

C25H21F3N4OS2 — CID 155149862

About 1-[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea

1-[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea (PubChem CID 155149862) has the molecular formula C25H21F3N4OS2 and a molecular weight of 514.60 g/mol. Its IUPAC name is 1-[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea
• PubChem CID: 155149862
• Molecular Formula: C25H21F3N4OS2
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.11
• IUPAC Name: 1-[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea
• SMILES: Cc1cc(C)c(NC(=S)N/N=C/c2ccc3sc(-c4ccc(OC(F)(F)F)cc4)nc3c2)c(C)c1
• InChI: InChI=1S/C25H21F3N4OS2/c1-14-10-15(2)22(16(3)11-14)31-24(34)32-29-13-17-4-9-21-20(12-17)30-23(35-21)18-5-7-19(8-6-18)33-25(26,27)28/h4-13H,1-3H3,(H2,31,32,34)/b29-13+
• InChIKey: FIEZFRZGPSLJKQ-VFLNYLIXSA-N
• XLogP: 7.11
• TPSA: 58.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea?

The IUPAC name of 1-[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea (CID 155149862) is 1-[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea.

What is the SMILES notation for 1-[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea?

The canonical SMILES for 1-[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea is Cc1cc(C)c(NC(=S)N/N=C/c2ccc3sc(-c4ccc(OC(F)(F)F)cc4)nc3c2)c(C)c1.

What is the InChIKey of 1-[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea?

The InChIKey is FIEZFRZGPSLJKQ-VFLNYLIXSA-N. The full InChI is InChI=1S/C25H21F3N4OS2/c1-14-10-15(2)22(16(3)11-14)31-24(34)32-29-13-17-4-9-21-20(12-17)30-23(35-21)18-5-7-19(8-6-18)33-25(26,27)28/h4-13H,1-3H3,(H2,31,32,34)/b29-13+.

What are the key properties of 1-[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea?

1-[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea has a molecular weight of 514.60 g/mol, XLogP of 7.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea is sourced from PubChem (CID 155149862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).