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

C36H50N4O8S2 — CID 78297118

IUPAC3-[5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CN(Cc2ccc3c(c2)OCO3)C(=S)NCCCCC(CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc(OC)c1OC
InChIInChI=1S/C36H50N4O8S2/c1-25(2)15-17-40(50(42,43)30-12-10-28(37)11-13-30)29(23-41)8-6-7-16-38-36(49)39(21-26-9-14-31-32(18-26)48-24-47-31)22-27-19-33(44-3)35(46-5)34(20-27)45-4/h9-14,18-20,25,29,41H,6-8,15-17,21-24,37H2,1-5H3,(H,38,49)
InChIKeyUHOGCVFVYOSNJA-UHFFFAOYSA-N
MW730.95 g/mol
LogP5.17
Rot. Bonds19

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

3-[5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 78297118) has the molecular formula C36H50N4O8S2 and a molecular weight of 730.95 g/mol. Its IUPAC name is 3-[5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-[5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID78297118
Molecular FormulaC36H50N4O8S2
Molecular Weight730.95 g/mol
Exact Mass730.31
IUPAC Name3-[5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CN(Cc2ccc3c(c2)OCO3)C(=S)NCCCCC(CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc(OC)c1OC
InChIInChI=1S/C36H50N4O8S2/c1-25(2)15-17-40(50(42,43)30-12-10-28(37)11-13-30)29(23-41)8-6-7-16-38-36(49)39(21-26-9-14-31-32(18-26)48-24-47-31)22-27-19-33(44-3)35(46-5)34(20-27)45-4/h9-14,18-20,25,29,41H,6-8,15-17,21-24,37H2,1-5H3,(H,38,49)
InChIKeyUHOGCVFVYOSNJA-UHFFFAOYSA-N
XLogP5.17
TPSA145.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.95
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 3-[5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 78297118) is 3-[5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 3-[5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 3-[5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea is COc1cc(CN(Cc2ccc3c(c2)OCO3)C(=S)NCCCCC(CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)cc(OC)c1OC.
What is the InChIKey of 3-[5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is UHOGCVFVYOSNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O8S2/c1-25(2)15-17-40(50(42,43)30-12-10-28(37)11-13-30)29(23-41)8-6-7-16-38-36(49)39(21-26-9-14-31-32(18-26)48-24-47-31)22-27-19-33(44-3)35(46-5)34(20-27)45-4/h9-14,18-20,25,29,41H,6-8,15-17,21-24,37H2,1-5H3,(H,38,49).
What are the key properties of 3-[5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
3-[5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 730.95 g/mol, XLogP of 5.17, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 78297118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).