3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]thiourea

C34H45FN4O5S2 — CID 3006635

About 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]thiourea

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]thiourea (PubChem CID 3006635) has the molecular formula C34H45FN4O5S2 and a molecular weight of 672.89 g/mol. Its IUPAC name is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]thiourea
• PubChem CID: 3006635
• Molecular Formula: C34H45FN4O5S2
• Molecular Weight: 672.89 g/mol
• Exact Mass: 672.28
• IUPAC Name: 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]thiourea
• SMILES: CC(C)CCN([C@H](CO)CCCCNC(=S)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C34H45FN4O5S2/c1-25(2)16-18-39(46(41,42)31-13-11-29(36)12-14-31)30(24-40)5-3-4-17-37-34(45)38(22-26-6-9-28(35)10-7-26)23-27-8-15-32-33(21-27)44-20-19-43-32/h6-15,21,25,30,40H,3-5,16-20,22-24,36H2,1-2H3,(H,37,45)/t30-/m0/s1
• InChIKey: BFUBIKTUZNMXLM-PMERELPUSA-N
• XLogP: 5.32
• TPSA: 117.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.89
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]thiourea?

The IUPAC name of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]thiourea (CID 3006635) is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]thiourea.

What is the SMILES notation for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]thiourea?

The canonical SMILES for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]thiourea is CC(C)CCN([C@H](CO)CCCCNC(=S)N(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]thiourea?

The InChIKey is BFUBIKTUZNMXLM-PMERELPUSA-N. The full InChI is InChI=1S/C34H45FN4O5S2/c1-25(2)16-18-39(46(41,42)31-13-11-29(36)12-14-31)30(24-40)5-3-4-17-37-34(45)38(22-26-6-9-28(35)10-7-26)23-27-8-15-32-33(21-27)44-20-19-43-32/h6-15,21,25,30,40H,3-5,16-20,22-24,36H2,1-2H3,(H,37,45)/t30-/m0/s1.

What are the key properties of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]thiourea?

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 672.89 g/mol, XLogP of 5.32, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 3006635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).