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

C21H14ClF3N6OS2 — CID 100780168

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

1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100780168) has the molecular formula C21H14ClF3N6OS2 and a molecular weight of 522.97 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
• PubChem CID: 100780168
• Molecular Formula: C21H14ClF3N6OS2
• Molecular Weight: 522.97 g/mol
• Exact Mass: 522.03
• IUPAC Name: 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
• SMILES: FC(F)(F)c1cc(Sc2ncccn2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1
• InChI: InChI=1S/C21H14ClF3N6OS2/c22-13-4-2-12(3-5-13)15-7-6-14(32-15)11-28-19(33)31-18-29-16(21(23,24)25)10-17(30-18)34-20-26-8-1-9-27-20/h1-10H,11H2,(H2,28,29,30,31,33)
• InChIKey: ILIYBZBFWJDXQS-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 88.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.97
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
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-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100780168) is 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

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

The canonical SMILES for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is FC(F)(F)c1cc(Sc2ncccn2)nc(NC(=S)NCc2ccc(-c3ccc(Cl)cc3)o2)n1.

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

The InChIKey is ILIYBZBFWJDXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6OS2/c22-13-4-2-12(3-5-13)15-7-6-14(32-15)11-28-19(33)31-18-29-16(21(23,24)25)10-17(30-18)34-20-26-8-1-9-27-20/h1-10H,11H2,(H2,28,29,30,31,33).

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

1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 522.97 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-pyrimidin-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100780168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).