3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-(2-chloro-2-phenylethyl)amino]-1-(2-fluoro-2-phenylethyl)thiourea

C28H24Br2ClFN6S2 — CID 91123026

About 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-(2-chloro-2-phenylethyl)amino]-1-(2-fluoro-2-phenylethyl)thiourea

3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-(2-chloro-2-phenylethyl)amino]-1-(2-fluoro-2-phenylethyl)thiourea (PubChem CID 91123026) has the molecular formula C28H24Br2ClFN6S2 and a molecular weight of 722.94 g/mol. Its IUPAC name is 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-(2-chloro-2-phenylethyl)amino]-1-(2-fluoro-2-phenylethyl)thiourea.

Molecular Properties

• Compound Name: 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-(2-chloro-2-phenylethyl)amino]-1-(2-fluoro-2-phenylethyl)thiourea
• PubChem CID: 91123026
• Molecular Formula: C28H24Br2ClFN6S2
• Molecular Weight: 722.94 g/mol
• Exact Mass: 719.95
• IUPAC Name: 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-(2-chloro-2-phenylethyl)amino]-1-(2-fluoro-2-phenylethyl)thiourea
• SMILES: FC(CN(C(=S)Nc1ccc(Br)cn1)N(CC(Cl)c1ccccc1)C(=S)Nc1ccc(Br)cn1)c1ccccc1
• InChI: InChI=1S/C28H24Br2ClFN6S2/c29-21-11-13-25(33-15-21)35-27(39)37(17-23(31)19-7-3-1-4-8-19)38(18-24(32)20-9-5-2-6-10-20)28(40)36-26-14-12-22(30)16-34-26/h1-16,23-24H,17-18H2,(H,33,35,39)(H,34,36,40)
• InChIKey: MHZUXZMEMJYWLI-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.94
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-(2-chloro-2-phenylethyl)amino]-1-(2-fluoro-2-phenylethyl)thiourea?

The IUPAC name of 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-(2-chloro-2-phenylethyl)amino]-1-(2-fluoro-2-phenylethyl)thiourea (CID 91123026) is 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-(2-chloro-2-phenylethyl)amino]-1-(2-fluoro-2-phenylethyl)thiourea.

What is the SMILES notation for 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-(2-chloro-2-phenylethyl)amino]-1-(2-fluoro-2-phenylethyl)thiourea?

The canonical SMILES for 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-(2-chloro-2-phenylethyl)amino]-1-(2-fluoro-2-phenylethyl)thiourea is FC(CN(C(=S)Nc1ccc(Br)cn1)N(CC(Cl)c1ccccc1)C(=S)Nc1ccc(Br)cn1)c1ccccc1.

What is the InChIKey of 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-(2-chloro-2-phenylethyl)amino]-1-(2-fluoro-2-phenylethyl)thiourea?

The InChIKey is MHZUXZMEMJYWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Br2ClFN6S2/c29-21-11-13-25(33-15-21)35-27(39)37(17-23(31)19-7-3-1-4-8-19)38(18-24(32)20-9-5-2-6-10-20)28(40)36-26-14-12-22(30)16-34-26/h1-16,23-24H,17-18H2,(H,33,35,39)(H,34,36,40).

What are the key properties of 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-(2-chloro-2-phenylethyl)amino]-1-(2-fluoro-2-phenylethyl)thiourea?

3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-(2-chloro-2-phenylethyl)amino]-1-(2-fluoro-2-phenylethyl)thiourea has a molecular weight of 722.94 g/mol, XLogP of 8.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-bromo-2-pyridinyl)-1-[(5-bromo-2-pyridinyl)carbamothioyl-(2-chloro-2-phenylethyl)amino]-1-(2-fluoro-2-phenylethyl)thiourea is sourced from PubChem (CID 91123026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).