1-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea

C20H17F5N4OS — CID 19343363

About 1-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea

1-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea (PubChem CID 19343363) has the molecular formula C20H17F5N4OS and a molecular weight of 456.44 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

• Compound Name: 1-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
• PubChem CID: 19343363
• Molecular Formula: C20H17F5N4OS
• Molecular Weight: 456.44 g/mol
• Exact Mass: 456.10
• IUPAC Name: 1-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
• SMILES: COc1ccccc1NC(=S)Nc1c(C)nn(Cc2c(F)c(F)c(F)c(F)c2F)c1C
• InChI: InChI=1S/C20H17F5N4OS/c1-9-19(27-20(31)26-12-6-4-5-7-13(12)30-3)10(2)29(28-9)8-11-14(21)16(23)18(25)17(24)15(11)22/h4-7H,8H2,1-3H3,(H2,26,27,31)
• InChIKey: KEOHAUWOSWLILZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 51.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.44
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea?

The IUPAC name of 1-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea (CID 19343363) is 1-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea.

What is the SMILES notation for 1-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea?

The canonical SMILES for 1-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)Nc1c(C)nn(Cc2c(F)c(F)c(F)c(F)c2F)c1C.

What is the InChIKey of 1-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea?

The InChIKey is KEOHAUWOSWLILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5N4OS/c1-9-19(27-20(31)26-12-6-4-5-7-13(12)30-3)10(2)29(28-9)8-11-14(21)16(23)18(25)17(24)15(11)22/h4-7H,8H2,1-3H3,(H2,26,27,31).

What are the key properties of 1-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea?

1-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 456.44 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 19343363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).