S-(11-hydroxydodecyl) benzimidazole-1-carbothioate

C20H30N2O2S — CID 87093899

IUPACS-(11-hydroxydodecyl) benzimidazole-1-carbothioate
SMILESCC(O)CCCCCCCCCCSC(=O)n1cnc2ccccc21
InChIInChI=1S/C20H30N2O2S/c1-17(23)12-8-6-4-2-3-5-7-11-15-25-20(24)22-16-21-18-13-9-10-14-19(18)22/h9-10,13-14,16-17,23H,2-8,11-12,15H2,1H3
InChIKeyNYQYMLJTGIWAFS-UHFFFAOYSA-N
MW362.54 g/mol
LogP5.63
Rot. Bonds11

About S-(11-hydroxydodecyl) benzimidazole-1-carbothioate

S-(11-hydroxydodecyl) benzimidazole-1-carbothioate (PubChem CID 87093899) has the molecular formula C20H30N2O2S and a molecular weight of 362.54 g/mol. Its IUPAC name is S-(11-hydroxydodecyl) benzimidazole-1-carbothioate.

Molecular Properties

Compound NameS-(11-hydroxydodecyl) benzimidazole-1-carbothioate
PubChem CID87093899
Molecular FormulaC20H30N2O2S
Molecular Weight362.54 g/mol
Exact Mass362.20
IUPAC NameS-(11-hydroxydodecyl) benzimidazole-1-carbothioate
SMILESCC(O)CCCCCCCCCCSC(=O)n1cnc2ccccc21
InChIInChI=1S/C20H30N2O2S/c1-17(23)12-8-6-4-2-3-5-7-11-15-25-20(24)22-16-21-18-13-9-10-14-19(18)22/h9-10,13-14,16-17,23H,2-8,11-12,15H2,1H3
InChIKeyNYQYMLJTGIWAFS-UHFFFAOYSA-N
XLogP5.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.54
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(11-hydroxydodecyl) benzimidazole-1-carbothioate?
The IUPAC name of S-(11-hydroxydodecyl) benzimidazole-1-carbothioate (CID 87093899) is S-(11-hydroxydodecyl) benzimidazole-1-carbothioate.
What is the SMILES notation for S-(11-hydroxydodecyl) benzimidazole-1-carbothioate?
The canonical SMILES for S-(11-hydroxydodecyl) benzimidazole-1-carbothioate is CC(O)CCCCCCCCCCSC(=O)n1cnc2ccccc21.
What is the InChIKey of S-(11-hydroxydodecyl) benzimidazole-1-carbothioate?
The InChIKey is NYQYMLJTGIWAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2S/c1-17(23)12-8-6-4-2-3-5-7-11-15-25-20(24)22-16-21-18-13-9-10-14-19(18)22/h9-10,13-14,16-17,23H,2-8,11-12,15H2,1H3.
What are the key properties of S-(11-hydroxydodecyl) benzimidazole-1-carbothioate?
S-(11-hydroxydodecyl) benzimidazole-1-carbothioate has a molecular weight of 362.54 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(11-hydroxydodecyl) benzimidazole-1-carbothioate is sourced from PubChem (CID 87093899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).