1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

C21H19ClF3N5OS — CID 100780123

About 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100780123) has the molecular formula C21H19ClF3N5OS and a molecular weight of 481.93 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
• PubChem CID: 100780123
• Molecular Formula: C21H19ClF3N5OS
• Molecular Weight: 481.93 g/mol
• Exact Mass: 481.10
• IUPAC Name: 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
• SMILES: FC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1
• InChI: InChI=1S/C21H19ClF3N5OS/c22-14-5-3-13(4-6-14)16-8-7-15(31-16)12-26-20(32)29-19-27-17(21(23,24)25)11-18(28-19)30-9-1-2-10-30/h3-8,11H,1-2,9-10,12H2,(H2,26,27,28,29,32)
• InChIKey: LDUKROFPVZEUKJ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 66.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.93
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
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-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100780123) is 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is FC(F)(F)c1cc(N2CCCC2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1.

What is the InChIKey of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

The InChIKey is LDUKROFPVZEUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5OS/c22-14-5-3-13(4-6-14)16-8-7-15(31-16)12-26-20(32)29-19-27-17(21(23,24)25)11-18(28-19)30-9-1-2-10-30/h3-8,11H,1-2,9-10,12H2,(H2,26,27,28,29,32).

What are the key properties of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 481.93 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100780123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).