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

C19H15F5N4S — CID 19396989

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

1-(2,3-dimethylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19396989) has the molecular formula C19H15F5N4S and a molecular weight of 426.41 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-(2,3-dimethylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
• PubChem CID: 19396989
• Molecular Formula: C19H15F5N4S
• Molecular Weight: 426.41 g/mol
• Exact Mass: 426.09
• IUPAC Name: 1-(2,3-dimethylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea
• SMILES: Cc1cccc(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)c1C
• InChI: InChI=1S/C19H15F5N4S/c1-9-4-3-5-12(10(9)2)25-19(29)26-13-6-7-28(27-13)8-11-14(20)16(22)18(24)17(23)15(11)21/h3-7H,8H2,1-2H3,(H2,25,26,27,29)
• InChIKey: FQMBWLPXDMPWTA-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 41.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.41
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 1-(2,3-dimethylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19396989) is 1-(2,3-dimethylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea.

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

The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is Cc1cccc(NC(=S)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)c1C.

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

The InChIKey is FQMBWLPXDMPWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N4S/c1-9-4-3-5-12(10(9)2)25-19(29)26-13-6-7-28(27-13)8-11-14(20)16(22)18(24)17(23)15(11)21/h3-7H,8H2,1-2H3,(H2,25,26,27,29).

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

1-(2,3-dimethylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 426.41 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethylphenyl)-3-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19396989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).