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

C34H46N4O6S2 — CID 3006636

IUPAC3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=S)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C34H46N4O6S2/c1-25(2)17-19-38(46(40,41)31-14-10-28(35)11-15-31)29(23-39)6-4-5-18-36-34(45)37(21-26-7-12-30(42-3)13-8-26)22-27-9-16-32-33(20-27)44-24-43-32/h7-16,20,25,29,39H,4-6,17-19,21-24,35H2,1-3H3,(H,36,45)/t29-/m0/s1
InChIKeySPDFGCYXBCIFOC-LJAQVGFWSA-N
MW670.90 g/mol
LogP5.15
Rot. Bonds17

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

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 3006636) 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-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea
PubChem CID3006636
Molecular FormulaC34H46N4O6S2
Molecular Weight670.90 g/mol
Exact Mass670.29
IUPAC Name3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=S)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C34H46N4O6S2/c1-25(2)17-19-38(46(40,41)31-14-10-28(35)11-15-31)29(23-39)6-4-5-18-36-34(45)37(21-26-7-12-30(42-3)13-8-26)22-27-9-16-32-33(20-27)44-24-43-32/h7-16,20,25,29,39H,4-6,17-19,21-24,35H2,1-3H3,(H,36,45)/t29-/m0/s1
InChIKeySPDFGCYXBCIFOC-LJAQVGFWSA-N
XLogP5.15
TPSA126.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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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-[(4-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-[(4-methoxyphenyl)methyl]thiourea (CID 3006636) is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-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-[(4-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-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CN(Cc2ccc3c(c2)OCO3)C(=S)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is SPDFGCYXBCIFOC-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H46N4O6S2/c1-25(2)17-19-38(46(40,41)31-14-10-28(35)11-15-31)29(23-39)6-4-5-18-36-34(45)37(21-26-7-12-30(42-3)13-8-26)22-27-9-16-32-33(20-27)44-24-43-32/h7-16,20,25,29,39H,4-6,17-19,21-24,35H2,1-3H3,(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-[(4-methoxyphenyl)methyl]thiourea?
3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(4-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-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 3006636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).