1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

C26H21F6N7OS — CID 123328158

About 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 123328158) has the molecular formula C26H21F6N7OS and a molecular weight of 593.56 g/mol. Its IUPAC name is 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• PubChem CID: 123328158
• Molecular Formula: C26H21F6N7OS
• Molecular Weight: 593.56 g/mol
• Exact Mass: 593.14
• IUPAC Name: 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• SMILES: CN(C)c1ccc(NC(=S)NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C26H21F6N7OS/c1-38(2)19-9-12-22(21(13-19)25(27,28)29)35-24(41)36-34-14-16-3-5-17(6-4-16)23-33-15-39(37-23)18-7-10-20(11-8-18)40-26(30,31)32/h3-15H,1-2H3,(H2,35,36,41)
• InChIKey: QJGZPYOXNOZQFA-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.56
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The IUPAC name of 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (CID 123328158) is 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

What is the SMILES notation for 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The canonical SMILES for 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is CN(C)c1ccc(NC(=S)NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The InChIKey is QJGZPYOXNOZQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N7OS/c1-38(2)19-9-12-22(21(13-19)25(27,28)29)35-24(41)36-34-14-16-3-5-17(6-4-16)23-33-15-39(37-23)18-7-10-20(11-8-18)40-26(30,31)32/h3-15H,1-2H3,(H2,35,36,41).

What are the key properties of 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 593.56 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 123328158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).