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

C24H35ClN8S — CID 25114808

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

1-(4-chlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea (PubChem CID 25114808) has the molecular formula C24H35ClN8S and a molecular weight of 503.12 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea
• PubChem CID: 25114808
• Molecular Formula: C24H35ClN8S
• Molecular Weight: 503.12 g/mol
• Exact Mass: 502.24
• IUPAC Name: 1-(4-chlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea
• SMILES: CN(CCNC(=S)Nc1ccc(Cl)cc1)CCNc1cc(N2CCCC2)nc(N2CCCC2)n1
• InChI: InChI=1S/C24H35ClN8S/c1-31(17-11-27-24(34)28-20-8-6-19(25)7-9-20)16-10-26-21-18-22(32-12-2-3-13-32)30-23(29-21)33-14-4-5-15-33/h6-9,18H,2-5,10-17H2,1H3,(H,26,29,30)(H2,27,28,34)
• InChIKey: XRQNMZPMVPNCHI-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 71.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.12
LogP ≤ 5	3.66
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-chlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea?

The IUPAC name of 1-(4-chlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea (CID 25114808) is 1-(4-chlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea.

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

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

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

The InChIKey is XRQNMZPMVPNCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN8S/c1-31(17-11-27-24(34)28-20-8-6-19(25)7-9-20)16-10-26-21-18-22(32-12-2-3-13-32)30-23(29-21)33-14-4-5-15-33/h6-9,18H,2-5,10-17H2,1H3,(H,26,29,30)(H2,27,28,34).

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

1-(4-chlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea has a molecular weight of 503.12 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[2-[2-[(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl-methylamino]ethyl]thiourea is sourced from PubChem (CID 25114808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).