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

C23H25Br3N6S — CID 11490753

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

1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea (PubChem CID 11490753) has the molecular formula C23H25Br3N6S and a molecular weight of 657.27 g/mol. Its IUPAC name is 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea.

Molecular Properties

• Compound Name: 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea
• PubChem CID: 11490753
• Molecular Formula: C23H25Br3N6S
• Molecular Weight: 657.27 g/mol
• Exact Mass: 653.94
• IUPAC Name: 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea
• SMILES: CN(C)c1nc(NC2CCC(NC(=S)Nc3c(Br)cc(Br)cc3Br)CC2)nc2ccccc12
• InChI: InChI=1S/C23H25Br3N6S/c1-32(2)21-16-5-3-4-6-19(16)29-22(31-21)27-14-7-9-15(10-8-14)28-23(33)30-20-17(25)11-13(24)12-18(20)26/h3-6,11-12,14-15H,7-10H2,1-2H3,(H,27,29,31)(H2,28,30,33)
• InChIKey: BKUNIRBSNOUNBC-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 65.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.27
LogP ≤ 5	6.69
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-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea?

The IUPAC name of 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea (CID 11490753) is 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea.

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

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

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

The InChIKey is BKUNIRBSNOUNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Br3N6S/c1-32(2)21-16-5-3-4-6-19(16)29-22(31-21)27-14-7-9-15(10-8-14)28-23(33)30-20-17(25)11-13(24)12-18(20)26/h3-6,11-12,14-15H,7-10H2,1-2H3,(H,27,29,31)(H2,28,30,33).

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

1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea has a molecular weight of 657.27 g/mol, XLogP of 6.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-3-(2,4,6-tribromophenyl)thiourea is sourced from PubChem (CID 11490753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).