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

C34H46N4O6S2 — CID 3006632

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

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]thiourea (PubChem CID 3006632) has the molecular formula C34H46N4O6S2 and a molecular weight of 670.90 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-methoxyphenyl)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-methoxyphenyl)methyl]thiourea
• PubChem CID: 3006632
• Molecular Formula: C34H46N4O6S2
• Molecular Weight: 670.90 g/mol
• Exact Mass: 670.29
• IUPAC Name: 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]thiourea
• SMILES: COc1cccc(CN(Cc2ccc3c(c2)OCO3)C(=S)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)c1
• InChI: InChI=1S/C34H46N4O6S2/c1-25(2)16-18-38(46(40,41)31-13-11-28(35)12-14-31)29(23-39)8-4-5-17-36-34(45)37(21-26-7-6-9-30(19-26)42-3)22-27-10-15-32-33(20-27)44-24-43-32/h6-7,9-15,19-20,25,29,39H,4-5,8,16-18,21-24,35H2,1-3H3,(H,36,45)/t29-/m0/s1
• InChIKey: VRXKJOIIPJFAMB-LJAQVGFWSA-N
• XLogP: 5.15
• TPSA: 126.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.90
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-methoxyphenyl)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-methoxyphenyl)methyl]thiourea (CID 3006632) is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methyl]thiourea is COc1cccc(CN(Cc2ccc3c(c2)OCO3)C(=S)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)c1.

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

The InChIKey is VRXKJOIIPJFAMB-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H46N4O6S2/c1-25(2)16-18-38(46(40,41)31-13-11-28(35)12-14-31)29(23-39)8-4-5-17-36-34(45)37(21-26-7-6-9-30(19-26)42-3)22-27-10-15-32-33(20-27)44-24-43-32/h6-7,9-15,19-20,25,29,39H,4-5,8,16-18,21-24,35H2,1-3H3,(H,36,45)/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-methoxyphenyl)methyl]thiourea?

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]thiourea has a molecular weight of 670.90 g/mol, XLogP of 5.15, 17 rotatable bonds, 3 hydrogen bond donors, and 8 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-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 3006632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).