1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

C25H21N11O4S2 — CID 59020548

About 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 59020548) has the molecular formula C25H21N11O4S2 and a molecular weight of 603.65 g/mol. Its IUPAC name is 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
• PubChem CID: 59020548
• Molecular Formula: C25H21N11O4S2
• Molecular Weight: 603.65 g/mol
• Exact Mass: 603.12
• IUPAC Name: 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
• SMILES: COc1cc2[nH]c3ncnc(-n4cnc(NC(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)n4)c3c2cc1OC
• InChI: InChI=1S/C25H21N11O4S2/c1-39-18-10-16-17(11-19(18)40-2)32-21-20(16)22(29-12-28-21)36-13-30-24(34-36)33-25(41)31-14-4-6-15(7-5-14)42(37,38)35-23-26-8-3-9-27-23/h3-13H,1-2H3,(H,26,27,35)(H,28,29,32)(H2,31,33,34,41)
• InChIKey: LGROWPAYIQVJPY-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 186.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?

The IUPAC name of 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (CID 59020548) is 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.

What is the SMILES notation for 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?

The canonical SMILES for 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is COc1cc2[nH]c3ncnc(-n4cnc(NC(=S)Nc5ccc(S(=O)(=O)Nc6ncccn6)cc5)n4)c3c2cc1OC.

What is the InChIKey of 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?

The InChIKey is LGROWPAYIQVJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N11O4S2/c1-39-18-10-16-17(11-19(18)40-2)32-21-20(16)22(29-12-28-21)36-13-30-24(34-36)33-25(41)31-14-4-6-15(7-5-14)42(37,38)35-23-26-8-3-9-27-23/h3-13H,1-2H3,(H,26,27,35)(H,28,29,32)(H2,31,33,34,41).

What are the key properties of 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?

1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 603.65 g/mol, XLogP of 3.11, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-1,2,4-triazol-3-yl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 59020548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).