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

C27H31N7OS — CID 17089973

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

1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea (PubChem CID 17089973) has the molecular formula C27H31N7OS and a molecular weight of 501.66 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea
• PubChem CID: 17089973
• Molecular Formula: C27H31N7OS
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.23
• IUPAC Name: 1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea
• SMILES: COc1ccc2[nH]cc(CC/N=C(\NC(=S)Nc3cc(C)cc(C)c3)Nc3nc(C)cc(C)n3)c2c1
• InChI: InChI=1S/C27H31N7OS/c1-16-10-17(2)12-21(11-16)32-27(36)34-25(33-26-30-18(3)13-19(4)31-26)28-9-8-20-15-29-24-7-6-22(35-5)14-23(20)24/h6-7,10-15,29H,8-9H2,1-5H3,(H3,28,30,31,32,33,34,36)
• InChIKey: YOTRZGJJRKGPOO-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 99.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	5.20
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-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea?

The IUPAC name of 1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea (CID 17089973) is 1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea.

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

The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea is COc1ccc2[nH]cc(CC/N=C(\NC(=S)Nc3cc(C)cc(C)c3)Nc3nc(C)cc(C)n3)c2c1.

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

The InChIKey is YOTRZGJJRKGPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7OS/c1-16-10-17(2)12-21(11-16)32-27(36)34-25(33-26-30-18(3)13-19(4)31-26)28-9-8-20-15-29-24-7-6-22(35-5)14-23(20)24/h6-7,10-15,29H,8-9H2,1-5H3,(H3,28,30,31,32,33,34,36).

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

1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea has a molecular weight of 501.66 g/mol, XLogP of 5.20, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea is sourced from PubChem (CID 17089973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).