1-[2-(dimethylamino)pyrimidin-5-yl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

C23H20F3N9OS — CID 123779627

About 1-[2-(dimethylamino)pyrimidin-5-yl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

1-[2-(dimethylamino)pyrimidin-5-yl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 123779627) has the molecular formula C23H20F3N9OS and a molecular weight of 527.54 g/mol. Its IUPAC name is 1-[2-(dimethylamino)pyrimidin-5-yl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)pyrimidin-5-yl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• PubChem CID: 123779627
• Molecular Formula: C23H20F3N9OS
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.15
• IUPAC Name: 1-[2-(dimethylamino)pyrimidin-5-yl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
• SMILES: CN(C)c1ncc(NC(=S)NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)cn1
• InChI: InChI=1S/C23H20F3N9OS/c1-34(2)21-27-12-17(13-28-21)31-22(37)32-30-11-15-3-5-16(6-4-15)20-29-14-35(33-20)18-7-9-19(10-8-18)36-23(24,25)26/h3-14H,1-2H3,(H2,31,32,37)
• InChIKey: IWQGEZPIGZBCGW-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 105.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[2-(dimethylamino)pyrimidin-5-yl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The IUPAC name of 1-[2-(dimethylamino)pyrimidin-5-yl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (CID 123779627) is 1-[2-(dimethylamino)pyrimidin-5-yl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

What is the SMILES notation for 1-[2-(dimethylamino)pyrimidin-5-yl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The canonical SMILES for 1-[2-(dimethylamino)pyrimidin-5-yl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is CN(C)c1ncc(NC(=S)NN=Cc2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)cn1.

What is the InChIKey of 1-[2-(dimethylamino)pyrimidin-5-yl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

The InChIKey is IWQGEZPIGZBCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N9OS/c1-34(2)21-27-12-17(13-28-21)31-22(37)32-30-11-15-3-5-16(6-4-15)20-29-14-35(33-20)18-7-9-19(10-8-18)36-23(24,25)26/h3-14H,1-2H3,(H2,31,32,37).

What are the key properties of 1-[2-(dimethylamino)pyrimidin-5-yl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?

1-[2-(dimethylamino)pyrimidin-5-yl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 527.54 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)pyrimidin-5-yl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 123779627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).