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

C23H30Cl2N6S — CID 23027095

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

1-(2,6-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea (PubChem CID 23027095) has the molecular formula C23H30Cl2N6S and a molecular weight of 493.51 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea.

Molecular Properties

• Compound Name: 1-(2,6-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
• PubChem CID: 23027095
• Molecular Formula: C23H30Cl2N6S
• Molecular Weight: 493.51 g/mol
• Exact Mass: 492.16
• IUPAC Name: 1-(2,6-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea
• SMILES: CN(C)c1nc(NC2CCC(NC(=S)Nc3c(Cl)cccc3Cl)CC2)nc2c1CCCC2
• InChI: InChI=1S/C23H30Cl2N6S/c1-31(2)21-16-6-3-4-9-19(16)28-22(30-21)26-14-10-12-15(13-11-14)27-23(32)29-20-17(24)7-5-8-18(20)25/h5,7-8,14-15H,3-4,6,9-13H2,1-2H3,(H,26,28,30)(H2,27,29,32)
• InChIKey: APUNEGSFFQIRHF-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 65.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.51
LogP ≤ 5	5.44
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-(2,6-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea?

The IUPAC name of 1-(2,6-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea (CID 23027095) is 1-(2,6-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea.

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

The canonical SMILES for 1-(2,6-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea is CN(C)c1nc(NC2CCC(NC(=S)Nc3c(Cl)cccc3Cl)CC2)nc2c1CCCC2.

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

The InChIKey is APUNEGSFFQIRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N6S/c1-31(2)21-16-6-3-4-9-19(16)28-22(30-21)26-14-10-12-15(13-11-14)27-23(32)29-20-17(24)7-5-8-18(20)25/h5,7-8,14-15H,3-4,6,9-13H2,1-2H3,(H,26,28,30)(H2,27,29,32).

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

1-(2,6-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea has a molecular weight of 493.51 g/mol, XLogP of 5.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dichlorophenyl)-3-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]thiourea is sourced from PubChem (CID 23027095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).