1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C20H21F3N8S — CID 16584044

About 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 16584044) has the molecular formula C20H21F3N8S and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea
• PubChem CID: 16584044
• Molecular Formula: C20H21F3N8S
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.16
• IUPAC Name: 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea
• SMILES: Cc1cc(C)nc(N/C(=N/CCc2cnc[nH]2)NC(=S)Nc2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C20H21F3N8S/c1-12-8-13(2)28-18(27-12)30-17(25-7-6-16-10-24-11-26-16)31-19(32)29-15-5-3-4-14(9-15)20(21,22)23/h3-5,8-11H,6-7H2,1-2H3,(H,24,26)(H3,25,27,28,29,30,31,32)
• InChIKey: XPPZDRASISYXQN-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 102.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 16584044) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

What is the SMILES notation for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea is Cc1cc(C)nc(N/C(=N/CCc2cnc[nH]2)NC(=S)Nc2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

The InChIKey is XPPZDRASISYXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N8S/c1-12-8-13(2)28-18(27-12)30-17(25-7-6-16-10-24-11-26-16)31-19(32)29-15-5-3-4-14(9-15)20(21,22)23/h3-5,8-11H,6-7H2,1-2H3,(H,24,26)(H3,25,27,28,29,30,31,32).

What are the key properties of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea?

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 462.51 g/mol, XLogP of 3.83, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 16584044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).