1-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-ethylthiourea

C25H25Cl2N7O4S — CID 3349353

About 1-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-ethylthiourea

1-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-ethylthiourea (PubChem CID 3349353) has the molecular formula C25H25Cl2N7O4S and a molecular weight of 590.49 g/mol. Its IUPAC name is 1-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

• Compound Name: 1-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-ethylthiourea
• PubChem CID: 3349353
• Molecular Formula: C25H25Cl2N7O4S
• Molecular Weight: 590.49 g/mol
• Exact Mass: 589.11
• IUPAC Name: 1-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-ethylthiourea
• SMILES: CCNC(=S)NN=Cc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)c(OC)c1
• InChI: InChI=1S/C25H25Cl2N7O4S/c1-5-28-23(39)31-29-12-14-6-9-18(19(10-14)37-4)38-24-30-21-20(22(35)33(3)25(36)32(21)2)34(24)13-15-7-8-16(26)11-17(15)27/h6-12H,5,13H2,1-4H3,(H2,28,31,39)
• InChIKey: KGYSOZKUIJPYOD-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 116.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.49
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-ethylthiourea?

The IUPAC name of 1-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-ethylthiourea (CID 3349353) is 1-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-ethylthiourea.

What is the SMILES notation for 1-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-ethylthiourea?

The canonical SMILES for 1-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)NN=Cc1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)c(OC)c1.

What is the InChIKey of 1-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-ethylthiourea?

The InChIKey is KGYSOZKUIJPYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N7O4S/c1-5-28-23(39)31-29-12-14-6-9-18(19(10-14)37-4)38-24-30-21-20(22(35)33(3)25(36)32(21)2)34(24)13-15-7-8-16(26)11-17(15)27/h6-12H,5,13H2,1-4H3,(H2,28,31,39).

What are the key properties of 1-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-ethylthiourea?

1-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 590.49 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-3-methoxyphenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 3349353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).