2-bromopropanedial;ethanol;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea

C40H49BrF6N6O8S2 — CID 158720609

About 2-bromopropanedial;ethanol;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea

2-bromopropanedial;ethanol;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea (PubChem CID 158720609) has the molecular formula C40H49BrF6N6O8S2 and a molecular weight of 999.89 g/mol. Its IUPAC name is 2-bromopropanedial;ethanol;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea.

Molecular Properties

• Compound Name: 2-bromopropanedial;ethanol;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea
• PubChem CID: 158720609
• Molecular Formula: C40H49BrF6N6O8S2
• Molecular Weight: 999.89 g/mol
• Exact Mass: 998.21
• IUPAC Name: 2-bromopropanedial;ethanol;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea
• SMILES: CCCc1c(OCCCN(C)C(N)=S)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)c2ncc(C=O)s2)ccc2c(C(F)(F)F)noc12.CCO.O=CC(Br)C=O
• InChI: InChI=1S/C19H20F3N3O3S.C16H20F3N3O2S.C3H3BrO2.C2H6O/c1-3-5-13-15(7-6-14-16(13)28-24-17(14)19(20,21)22)27-9-4-8-25(2)18-23-10-12(11-26)29-18;1-3-5-10-12(23-9-4-8-22(2)15(20)25)7-6-11-13(10)24-21-14(11)16(17,18)19;4-3(1-5)2-6;1-2-3/h6-7,10-11H,3-5,8-9H2,1-2H3;6-7H,3-5,8-9H2,1-2H3,(H2,20,25);1-3H;3H,2H2,1H3
• InChIKey: IJWGIAHSYDGXLP-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 187.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.89
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromopropanedial;ethanol;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea?

The IUPAC name of 2-bromopropanedial;ethanol;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea (CID 158720609) is 2-bromopropanedial;ethanol;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea.

What is the SMILES notation for 2-bromopropanedial;ethanol;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea?

The canonical SMILES for 2-bromopropanedial;ethanol;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea is CCCc1c(OCCCN(C)C(N)=S)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)c2ncc(C=O)s2)ccc2c(C(F)(F)F)noc12.CCO.O=CC(Br)C=O.

What is the InChIKey of 2-bromopropanedial;ethanol;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea?

The InChIKey is IJWGIAHSYDGXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3S.C16H20F3N3O2S.C3H3BrO2.C2H6O/c1-3-5-13-15(7-6-14-16(13)28-24-17(14)19(20,21)22)27-9-4-8-25(2)18-23-10-12(11-26)29-18;1-3-5-10-12(23-9-4-8-22(2)15(20)25)7-6-11-13(10)24-21-14(11)16(17,18)19;4-3(1-5)2-6;1-2-3/h6-7,10-11H,3-5,8-9H2,1-2H3;6-7H,3-5,8-9H2,1-2H3,(H2,20,25);1-3H;3H,2H2,1H3.

What are the key properties of 2-bromopropanedial;ethanol;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea?

2-bromopropanedial;ethanol;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea has a molecular weight of 999.89 g/mol, XLogP of 8.86, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromopropanedial;ethanol;2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]-1,3-thiazole-5-carbaldehyde;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]thiourea is sourced from PubChem (CID 158720609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).