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

C23H23ClF3N5OS — CID 133260436

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

1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 133260436) has the molecular formula C23H23ClF3N5OS and a molecular weight of 509.99 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
• PubChem CID: 133260436
• Molecular Formula: C23H23ClF3N5OS
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.13
• IUPAC Name: 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
• SMILES: CC1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)C1
• InChI: InChI=1S/C23H23ClF3N5OS/c1-14-3-2-10-32(13-14)20-11-19(23(25,26)27)29-21(30-20)31-22(34)28-12-17-8-9-18(33-17)15-4-6-16(24)7-5-15/h4-9,11,14H,2-3,10,12-13H2,1H3,(H2,28,29,30,31,34)
• InChIKey: KUVNBFWVNFBYJO-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 66.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	6.13
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-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 133260436) is 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

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

The canonical SMILES for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is CC1CCCN(c2cc(C(F)(F)F)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)C1.

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

The InChIKey is KUVNBFWVNFBYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5OS/c1-14-3-2-10-32(13-14)20-11-19(23(25,26)27)29-21(30-20)31-22(34)28-12-17-8-9-18(33-17)15-4-6-16(24)7-5-15/h4-9,11,14H,2-3,10,12-13H2,1H3,(H2,28,29,30,31,34).

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

1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 509.99 g/mol, XLogP of 6.13, 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-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133260436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).