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

C27H31N7O3S — CID 17089867

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

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea (PubChem CID 17089867) has the molecular formula C27H31N7O3S and a molecular weight of 533.66 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea
• PubChem CID: 17089867
• Molecular Formula: C27H31N7O3S
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.22
• IUPAC Name: 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea
• SMILES: COc1cc(NC(=S)N/C(=N\CCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc(OC)c1OC
• InChI: InChI=1S/C27H31N7O3S/c1-16-12-17(2)31-26(30-16)33-25(28-11-10-18-15-29-21-9-7-6-8-20(18)21)34-27(38)32-19-13-22(35-3)24(37-5)23(14-19)36-4/h6-9,12-15,29H,10-11H2,1-5H3,(H3,28,30,31,32,33,34,38)
• InChIKey: XOPQMHYJCZLXKB-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 117.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(3,4,5-trimethoxyphenyl)thiourea?

The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea (CID 17089867) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea.

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

The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea is COc1cc(NC(=S)N/C(=N\CCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc(OC)c1OC.

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

The InChIKey is XOPQMHYJCZLXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3S/c1-16-12-17(2)31-26(30-16)33-25(28-11-10-18-15-29-21-9-7-6-8-20(18)21)34-27(38)32-19-13-22(35-3)24(37-5)23(14-19)36-4/h6-9,12-15,29H,10-11H2,1-5H3,(H3,28,30,31,32,33,34,38).

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

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea has a molecular weight of 533.66 g/mol, XLogP of 4.60, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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-(3,4,5-trimethoxyphenyl)thiourea is sourced from PubChem (CID 17089867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).