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

C25H24F3N7S — CID 17089881

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

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 17089881) has the molecular formula C25H24F3N7S and a molecular weight of 511.58 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea
• PubChem CID: 17089881
• Molecular Formula: C25H24F3N7S
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.18
• IUPAC Name: 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea
• SMILES: Cc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=S)Nc2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C25H24F3N7S/c1-15-13-16(2)32-23(31-15)34-22(29-12-11-17-14-30-21-6-4-3-5-20(17)21)35-24(36)33-19-9-7-18(8-10-19)25(26,27)28/h3-10,13-14,30H,11-12H2,1-2H3,(H3,29,31,32,33,34,35,36)
• InChIKey: JCWPQKODBMYPBQ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 90.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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-indol-3-yl)ethyl]carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea?

The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 17089881) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

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

The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea is Cc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=S)Nc2ccc(C(F)(F)F)cc2)n1.

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

The InChIKey is JCWPQKODBMYPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7S/c1-15-13-16(2)32-23(31-15)34-22(29-12-11-17-14-30-21-6-4-3-5-20(17)21)35-24(36)33-19-9-7-18(8-10-19)25(26,27)28/h3-10,13-14,30H,11-12H2,1-2H3,(H3,29,31,32,33,34,35,36).

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

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 511.58 g/mol, XLogP of 5.59, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17089881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).