1-[4-bromo-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea

C24H30BrF3N6S — CID 23026847

About 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea (PubChem CID 23026847) has the molecular formula C24H30BrF3N6S and a molecular weight of 571.51 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
• PubChem CID: 23026847
• Molecular Formula: C24H30BrF3N6S
• Molecular Weight: 571.51 g/mol
• Exact Mass: 570.14
• IUPAC Name: 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
• SMILES: CN(C)c1nc(NC2CCC(NC(=S)Nc3ccc(Br)cc3C(F)(F)F)CC2)nc2c1CCCC2
• InChI: InChI=1S/C24H30BrF3N6S/c1-34(2)21-17-5-3-4-6-19(17)31-22(33-21)29-15-8-10-16(11-9-15)30-23(35)32-20-12-7-14(25)13-18(20)24(26,27)28/h7,12-13,15-16H,3-6,8-11H2,1-2H3,(H,29,31,33)(H2,30,32,35)
• InChIKey: AEABIMGYZDRXCU-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 65.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	5.91
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-bromo-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea?

The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea (CID 23026847) is 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea.

What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea?

The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea is CN(C)c1nc(NC2CCC(NC(=S)Nc3ccc(Br)cc3C(F)(F)F)CC2)nc2c1CCCC2.

What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea?

The InChIKey is AEABIMGYZDRXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrF3N6S/c1-34(2)21-17-5-3-4-6-19(17)31-22(33-21)29-15-8-10-16(11-9-15)30-23(35)32-20-12-7-14(25)13-18(20)24(26,27)28/h7,12-13,15-16H,3-6,8-11H2,1-2H3,(H,29,31,33)(H2,30,32,35).

What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea?

1-[4-bromo-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea has a molecular weight of 571.51 g/mol, XLogP of 5.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea is sourced from PubChem (CID 23026847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).