1-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea

C22H32N6S — CID 87612155

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

1-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea (PubChem CID 87612155) has the molecular formula C22H32N6S and a molecular weight of 412.61 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
• PubChem CID: 87612155
• Molecular Formula: C22H32N6S
• Molecular Weight: 412.61 g/mol
• Exact Mass: 412.24
• IUPAC Name: 1-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
• SMILES: CN(C)c1nc(NC2CCC(NC(=S)NC3CCCC3)CC2)nc2ccccc12
• InChI: InChI=1S/C22H32N6S/c1-28(2)20-18-9-5-6-10-19(18)26-21(27-20)23-16-11-13-17(14-12-16)25-22(29)24-15-7-3-4-8-15/h5-6,9-10,15-17H,3-4,7-8,11-14H2,1-2H3,(H,23,26,27)(H2,24,25,29)
• InChIKey: IEYQCNHIJUZKOM-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 65.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.61
LogP ≤ 5	3.83
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-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea?

The IUPAC name of 1-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea (CID 87612155) is 1-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea.

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

The canonical SMILES for 1-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea is CN(C)c1nc(NC2CCC(NC(=S)NC3CCCC3)CC2)nc2ccccc12.

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

The InChIKey is IEYQCNHIJUZKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6S/c1-28(2)20-18-9-5-6-10-19(18)26-21(27-20)23-16-11-13-17(14-12-16)25-22(29)24-15-7-3-4-8-15/h5-6,9-10,15-17H,3-4,7-8,11-14H2,1-2H3,(H,23,26,27)(H2,24,25,29).

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

1-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea has a molecular weight of 412.61 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea is sourced from PubChem (CID 87612155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).