3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]thiourea

C35H48N4O7S2 — CID 3006633

About 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]thiourea

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]thiourea (PubChem CID 3006633) has the molecular formula C35H48N4O7S2 and a molecular weight of 700.92 g/mol. Its IUPAC name is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]thiourea
• PubChem CID: 3006633
• Molecular Formula: C35H48N4O7S2
• Molecular Weight: 700.92 g/mol
• Exact Mass: 700.30
• IUPAC Name: 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]thiourea
• SMILES: COc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=S)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1OC
• InChI: InChI=1S/C35H48N4O7S2/c1-25(2)16-18-39(48(41,42)30-12-10-28(36)11-13-30)29(23-40)7-5-6-17-37-35(47)38(21-26-8-14-31(43-3)33(19-26)44-4)22-27-9-15-32-34(20-27)46-24-45-32/h8-15,19-20,25,29,40H,5-7,16-18,21-24,36H2,1-4H3,(H,37,47)/t29-/m0/s1
• InChIKey: UIJTVLDYMXSMIP-LJAQVGFWSA-N
• XLogP: 5.16
• TPSA: 135.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.92
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]thiourea?

The IUPAC name of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]thiourea (CID 3006633) is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]thiourea.

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

The canonical SMILES for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]thiourea is COc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=S)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1OC.

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

The InChIKey is UIJTVLDYMXSMIP-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H48N4O7S2/c1-25(2)16-18-39(48(41,42)30-12-10-28(36)11-13-30)29(23-40)7-5-6-17-37-35(47)38(21-26-8-14-31(43-3)33(19-26)44-4)22-27-9-15-32-34(20-27)46-24-45-32/h8-15,19-20,25,29,40H,5-7,16-18,21-24,36H2,1-4H3,(H,37,47)/t29-/m0/s1.

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

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]thiourea has a molecular weight of 700.92 g/mol, XLogP of 5.16, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4-dimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 3006633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).