1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea

C21H15BrCl2F2N6S — CID 19397134

About 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea

1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19397134) has the molecular formula C21H15BrCl2F2N6S and a molecular weight of 572.27 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
• PubChem CID: 19397134
• Molecular Formula: C21H15BrCl2F2N6S
• Molecular Weight: 572.27 g/mol
• Exact Mass: 569.96
• IUPAC Name: 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
• SMILES: Fc1cccc(Cl)c1Cn1ccc(NC(=S)Nc2nn(Cc3c(F)cccc3Cl)cc2Br)n1
• InChI: InChI=1S/C21H15BrCl2F2N6S/c22-14-11-32(10-13-16(24)4-2-6-18(13)26)30-20(14)28-21(33)27-19-7-8-31(29-19)9-12-15(23)3-1-5-17(12)25/h1-8,11H,9-10H2,(H2,27,28,29,30,33)
• InChIKey: QYUSNGYNXOXDNL-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 59.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.27
LogP ≤ 5	6.33
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-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea?

The IUPAC name of 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19397134) is 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea.

What is the SMILES notation for 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea?

The canonical SMILES for 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea is Fc1cccc(Cl)c1Cn1ccc(NC(=S)Nc2nn(Cc3c(F)cccc3Cl)cc2Br)n1.

What is the InChIKey of 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea?

The InChIKey is QYUSNGYNXOXDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrCl2F2N6S/c22-14-11-32(10-13-16(24)4-2-6-18(13)26)30-20(14)28-21(33)27-19-7-8-31(29-19)9-12-15(23)3-1-5-17(12)25/h1-8,11H,9-10H2,(H2,27,28,29,30,33).

What are the key properties of 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea?

1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 572.27 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19397134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).