1-(4-tert-butylphenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea

C28H44N8S — CID 25115729

About 1-(4-tert-butylphenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea

1-(4-tert-butylphenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea (PubChem CID 25115729) has the molecular formula C28H44N8S and a molecular weight of 524.78 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea
• PubChem CID: 25115729
• Molecular Formula: C28H44N8S
• Molecular Weight: 524.78 g/mol
• Exact Mass: 524.34
• IUPAC Name: 1-(4-tert-butylphenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea
• SMILES: CN(CCNC(=S)Nc1ccc(C(C)(C)C)cc1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1
• InChI: InChI=1S/C28H44N8S/c1-28(2,3)22-9-11-23(12-10-22)31-27(37)30-14-20-34(4)19-13-29-24-21-25(35-15-5-6-16-35)33-26(32-24)36-17-7-8-18-36/h9-12,21H,5-8,13-20H2,1-4H3,(H,29,32,33)(H2,30,31,37)
• InChIKey: LLELMIQVZVDONJ-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 71.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.78
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea?

The IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea (CID 25115729) is 1-(4-tert-butylphenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea.

What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea?

The canonical SMILES for 1-(4-tert-butylphenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea is CN(CCNC(=S)Nc1ccc(C(C)(C)C)cc1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1.

What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea?

The InChIKey is LLELMIQVZVDONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N8S/c1-28(2,3)22-9-11-23(12-10-22)31-27(37)30-14-20-34(4)19-13-29-24-21-25(35-15-5-6-16-35)33-26(32-24)36-17-7-8-18-36/h9-12,21H,5-8,13-20H2,1-4H3,(H,29,32,33)(H2,30,31,37).

What are the key properties of 1-(4-tert-butylphenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea?

1-(4-tert-butylphenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea has a molecular weight of 524.78 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea is sourced from PubChem (CID 25115729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).