3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea

C19H16ClF3N2O2S — CID 22778926

About 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea (PubChem CID 22778926) has the molecular formula C19H16ClF3N2O2S and a molecular weight of 428.86 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
• PubChem CID: 22778926
• Molecular Formula: C19H16ClF3N2O2S
• Molecular Weight: 428.86 g/mol
• Exact Mass: 428.06
• IUPAC Name: 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
• SMILES: Cc1ccc(CN(Cc2ccco2)C(=S)Nc2cc(C(F)(F)F)ccc2Cl)o1
• InChI: InChI=1S/C19H16ClF3N2O2S/c1-12-4-6-15(27-12)11-25(10-14-3-2-8-26-14)18(28)24-17-9-13(19(21,22)23)5-7-16(17)20/h2-9H,10-11H2,1H3,(H,24,28)
• InChIKey: NFTJQALYPKEFQC-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 41.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.86
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea?

The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea (CID 22778926) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea.

What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea?

The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea is Cc1ccc(CN(Cc2ccco2)C(=S)Nc2cc(C(F)(F)F)ccc2Cl)o1.

What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea?

The InChIKey is NFTJQALYPKEFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O2S/c1-12-4-6-15(27-12)11-25(10-14-3-2-8-26-14)18(28)24-17-9-13(19(21,22)23)5-7-16(17)20/h2-9H,10-11H2,1H3,(H,24,28).

What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea?

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea has a molecular weight of 428.86 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea is sourced from PubChem (CID 22778926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).