1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea

C25H29ClN6O3S — CID 17089510

About 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea

1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea (PubChem CID 17089510) has the molecular formula C25H29ClN6O3S and a molecular weight of 529.07 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea.

Molecular Properties

• Compound Name: 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea
• PubChem CID: 17089510
• Molecular Formula: C25H29ClN6O3S
• Molecular Weight: 529.07 g/mol
• Exact Mass: 528.17
• IUPAC Name: 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea
• SMILES: COc1ccc(CC/N=C(/NC(=S)Nc2cc(OC)c(Cl)cc2OC)Nc2nc(C)cc(C)n2)cc1
• InChI: InChI=1S/C25H29ClN6O3S/c1-15-12-16(2)29-24(28-15)31-23(27-11-10-17-6-8-18(33-3)9-7-17)32-25(36)30-20-14-21(34-4)19(26)13-22(20)35-5/h6-9,12-14H,10-11H2,1-5H3,(H3,27,28,29,30,31,32,36)
• InChIKey: LKQOGMDOECCUJK-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 101.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.07
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
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-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea?

The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea (CID 17089510) is 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea.

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

The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea is COc1ccc(CC/N=C(/NC(=S)Nc2cc(OC)c(Cl)cc2OC)Nc2nc(C)cc(C)n2)cc1.

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

The InChIKey is LKQOGMDOECCUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O3S/c1-15-12-16(2)29-24(28-15)31-23(27-11-10-17-6-8-18(33-3)9-7-17)32-25(36)30-20-14-21(34-4)19(26)13-22(20)35-5/h6-9,12-14H,10-11H2,1-5H3,(H3,27,28,29,30,31,32,36).

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

1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea has a molecular weight of 529.07 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea is sourced from PubChem (CID 17089510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).