1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea

C24H27Br2FN6S — CID 87849684

About 1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea

1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea (PubChem CID 87849684) has the molecular formula C24H27Br2FN6S and a molecular weight of 610.40 g/mol. Its IUPAC name is 1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea
• PubChem CID: 87849684
• Molecular Formula: C24H27Br2FN6S
• Molecular Weight: 610.40 g/mol
• Exact Mass: 608.04
• IUPAC Name: 1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea
• SMILES: CN(C)c1nc(NC2CCC(CNC(=S)Nc3c(F)cc(Br)cc3Br)CC2)nc2ccccc12
• InChI: InChI=1S/C24H27Br2FN6S/c1-33(2)22-17-5-3-4-6-20(17)30-23(32-22)29-16-9-7-14(8-10-16)13-28-24(34)31-21-18(26)11-15(25)12-19(21)27/h3-6,11-12,14,16H,7-10,13H2,1-2H3,(H2,28,31,34)(H,29,30,32)
• InChIKey: FRKVDLPXOLFXQY-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 65.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.40
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea?

The IUPAC name of 1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea (CID 87849684) is 1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea.

What is the SMILES notation for 1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea?

The canonical SMILES for 1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea is CN(C)c1nc(NC2CCC(CNC(=S)Nc3c(F)cc(Br)cc3Br)CC2)nc2ccccc12.

What is the InChIKey of 1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea?

The InChIKey is FRKVDLPXOLFXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Br2FN6S/c1-33(2)22-17-5-3-4-6-20(17)30-23(32-22)29-16-9-7-14(8-10-16)13-28-24(34)31-21-18(26)11-15(25)12-19(21)27/h3-6,11-12,14,16H,7-10,13H2,1-2H3,(H2,28,31,34)(H,29,30,32).

What are the key properties of 1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea?

1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea has a molecular weight of 610.40 g/mol, XLogP of 6.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dibromo-6-fluorophenyl)-3-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]thiourea is sourced from PubChem (CID 87849684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).