1-(11-decylsulfanylundecyl)-3-[(4-hydroxyphenyl)methylamino]urea

C29H53N3O2S — CID 139985310

IUPAC1-(11-decylsulfanylundecyl)-3-[(4-hydroxyphenyl)methylamino]urea
SMILESCCCCCCCCCCSCCCCCCCCCCCNC(=O)NNCc1ccc(O)cc1
InChIInChI=1S/C29H53N3O2S/c1-2-3-4-5-6-11-14-17-24-35-25-18-15-12-9-7-8-10-13-16-23-30-29(34)32-31-26-27-19-21-28(33)22-20-27/h19-22,31,33H,2-18,23-26H2,1H3,(H2,30,32,34)
InChIKeyHKPQOJNFGDFUIW-UHFFFAOYSA-N
MW507.83 g/mol
LogP8.08
Rot. Bonds24

About 1-(11-decylsulfanylundecyl)-3-[(4-hydroxyphenyl)methylamino]urea

1-(11-decylsulfanylundecyl)-3-[(4-hydroxyphenyl)methylamino]urea (PubChem CID 139985310) has the molecular formula C29H53N3O2S and a molecular weight of 507.83 g/mol. Its IUPAC name is 1-(11-decylsulfanylundecyl)-3-[(4-hydroxyphenyl)methylamino]urea.

Molecular Properties

Compound Name1-(11-decylsulfanylundecyl)-3-[(4-hydroxyphenyl)methylamino]urea
PubChem CID139985310
Molecular FormulaC29H53N3O2S
Molecular Weight507.83 g/mol
Exact Mass507.39
IUPAC Name1-(11-decylsulfanylundecyl)-3-[(4-hydroxyphenyl)methylamino]urea
SMILESCCCCCCCCCCSCCCCCCCCCCCNC(=O)NNCc1ccc(O)cc1
InChIInChI=1S/C29H53N3O2S/c1-2-3-4-5-6-11-14-17-24-35-25-18-15-12-9-7-8-10-13-16-23-30-29(34)32-31-26-27-19-21-28(33)22-20-27/h19-22,31,33H,2-18,23-26H2,1H3,(H2,30,32,34)
InChIKeyHKPQOJNFGDFUIW-UHFFFAOYSA-N
XLogP8.08
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.83
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea
CID 139845203
1-[(4-hydroxyphenyl)methyl]-3-pentadecylurea
CID 19597068
1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea
CID 139845221
N'-[(4-hydroxyphenyl)methyl]-N-triacontyloxamide
CID 139845207
1-[3-(4-hydroxyphenyl)propyl]-3-tridecylurea
CID 19597044
1-decyl-3-[10-(4-hydroxyphenyl)decyl]urea
CID 18183954
1-[3-(4-hydroxyphenyl)propyl]-3-tetradecylurea
CID 19597070
1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea
CID 18183924
N-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide
CID 19597122
1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea
CID 19597093
4-[(nonadecylamino)methyl]phenol
CID 70039599
N-dodecyl-2-(4-hydroxyphenyl)acetamide
CID 19597088

Frequently Asked Questions

What is the IUPAC name of 1-(11-decylsulfanylundecyl)-3-[(4-hydroxyphenyl)methylamino]urea?
The IUPAC name of 1-(11-decylsulfanylundecyl)-3-[(4-hydroxyphenyl)methylamino]urea (CID 139985310) is 1-(11-decylsulfanylundecyl)-3-[(4-hydroxyphenyl)methylamino]urea.
What is the SMILES notation for 1-(11-decylsulfanylundecyl)-3-[(4-hydroxyphenyl)methylamino]urea?
The canonical SMILES for 1-(11-decylsulfanylundecyl)-3-[(4-hydroxyphenyl)methylamino]urea is CCCCCCCCCCSCCCCCCCCCCCNC(=O)NNCc1ccc(O)cc1.
What is the InChIKey of 1-(11-decylsulfanylundecyl)-3-[(4-hydroxyphenyl)methylamino]urea?
The InChIKey is HKPQOJNFGDFUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N3O2S/c1-2-3-4-5-6-11-14-17-24-35-25-18-15-12-9-7-8-10-13-16-23-30-29(34)32-31-26-27-19-21-28(33)22-20-27/h19-22,31,33H,2-18,23-26H2,1H3,(H2,30,32,34).
What are the key properties of 1-(11-decylsulfanylundecyl)-3-[(4-hydroxyphenyl)methylamino]urea?
1-(11-decylsulfanylundecyl)-3-[(4-hydroxyphenyl)methylamino]urea has a molecular weight of 507.83 g/mol, XLogP of 8.08, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-decylsulfanylundecyl)-3-[(4-hydroxyphenyl)methylamino]urea is sourced from PubChem (CID 139985310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).