(2,4-dihydroxyphenyl)-(2-undecyl-4,5-dihydroimidazol-1-yl)methanethione

C21H32N2O2S — CID 507028

IUPAC(2,4-dihydroxyphenyl)-(2-undecyl-4,5-dihydroimidazol-1-yl)methanethione
SMILESCCCCCCCCCCCC1=NCCN1C(=S)c1ccc(O)cc1O
InChIInChI=1S/C21H32N2O2S/c1-2-3-4-5-6-7-8-9-10-11-20-22-14-15-23(20)21(26)18-13-12-17(24)16-19(18)25/h12-13,16,24-25H,2-11,14-15H2,1H3
InChIKeyDEFAZBJLMJUERK-UHFFFAOYSA-N
MW376.57 g/mol
LogP5.41
Rot. Bonds11

About (2,4-dihydroxyphenyl)-(2-undecyl-4,5-dihydroimidazol-1-yl)methanethione

(2,4-dihydroxyphenyl)-(2-undecyl-4,5-dihydroimidazol-1-yl)methanethione (PubChem CID 507028) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is (2,4-dihydroxyphenyl)-(2-undecyl-4,5-dihydroimidazol-1-yl)methanethione.

Molecular Properties

Compound Name(2,4-dihydroxyphenyl)-(2-undecyl-4,5-dihydroimidazol-1-yl)methanethione
PubChem CID507028
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC Name(2,4-dihydroxyphenyl)-(2-undecyl-4,5-dihydroimidazol-1-yl)methanethione
SMILESCCCCCCCCCCCC1=NCCN1C(=S)c1ccc(O)cc1O
InChIInChI=1S/C21H32N2O2S/c1-2-3-4-5-6-7-8-9-10-11-20-22-14-15-23(20)21(26)18-13-12-17(24)16-19(18)25/h12-13,16,24-25H,2-11,14-15H2,1H3
InChIKeyDEFAZBJLMJUERK-UHFFFAOYSA-N
XLogP5.41
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.57
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxyphenyl)-(2-undecyl-4,5-dihydroimidazol-1-yl)methanethione?
The IUPAC name of (2,4-dihydroxyphenyl)-(2-undecyl-4,5-dihydroimidazol-1-yl)methanethione (CID 507028) is (2,4-dihydroxyphenyl)-(2-undecyl-4,5-dihydroimidazol-1-yl)methanethione.
What is the SMILES notation for (2,4-dihydroxyphenyl)-(2-undecyl-4,5-dihydroimidazol-1-yl)methanethione?
The canonical SMILES for (2,4-dihydroxyphenyl)-(2-undecyl-4,5-dihydroimidazol-1-yl)methanethione is CCCCCCCCCCCC1=NCCN1C(=S)c1ccc(O)cc1O.
What is the InChIKey of (2,4-dihydroxyphenyl)-(2-undecyl-4,5-dihydroimidazol-1-yl)methanethione?
The InChIKey is DEFAZBJLMJUERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-2-3-4-5-6-7-8-9-10-11-20-22-14-15-23(20)21(26)18-13-12-17(24)16-19(18)25/h12-13,16,24-25H,2-11,14-15H2,1H3.
What are the key properties of (2,4-dihydroxyphenyl)-(2-undecyl-4,5-dihydroimidazol-1-yl)methanethione?
(2,4-dihydroxyphenyl)-(2-undecyl-4,5-dihydroimidazol-1-yl)methanethione has a molecular weight of 376.57 g/mol, XLogP of 5.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxyphenyl)-(2-undecyl-4,5-dihydroimidazol-1-yl)methanethione is sourced from PubChem (CID 507028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).