O-octadecyl imidazole-1-carbothioate

C22H40N2OS — CID 13161485

IUPACO-octadecyl imidazole-1-carbothioate
SMILESCCCCCCCCCCCCCCCCCCOC(=S)n1ccnc1
InChIInChI=1S/C22H40N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-22(26)24-19-18-23-21-24/h18-19,21H,2-17,20H2,1H3
InChIKeyMKGHHUUJGVEPOI-UHFFFAOYSA-N
MW380.64 g/mol
LogP7.29
Rot. Bonds17

About O-octadecyl imidazole-1-carbothioate

O-octadecyl imidazole-1-carbothioate (PubChem CID 13161485) has the molecular formula C22H40N2OS and a molecular weight of 380.64 g/mol. Its IUPAC name is O-octadecyl imidazole-1-carbothioate.

Molecular Properties

Compound NameO-octadecyl imidazole-1-carbothioate
PubChem CID13161485
Molecular FormulaC22H40N2OS
Molecular Weight380.64 g/mol
Exact Mass380.29
IUPAC NameO-octadecyl imidazole-1-carbothioate
SMILESCCCCCCCCCCCCCCCCCCOC(=S)n1ccnc1
InChIInChI=1S/C22H40N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-22(26)24-19-18-23-21-24/h18-19,21H,2-17,20H2,1H3
InChIKeyMKGHHUUJGVEPOI-UHFFFAOYSA-N
XLogP7.29
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.64
LogP ≤ 57.29
H-Bond Donors ≤ 50
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 O-octadecyl imidazole-1-carbothioate?
The IUPAC name of O-octadecyl imidazole-1-carbothioate (CID 13161485) is O-octadecyl imidazole-1-carbothioate.
What is the SMILES notation for O-octadecyl imidazole-1-carbothioate?
The canonical SMILES for O-octadecyl imidazole-1-carbothioate is CCCCCCCCCCCCCCCCCCOC(=S)n1ccnc1.
What is the InChIKey of O-octadecyl imidazole-1-carbothioate?
The InChIKey is MKGHHUUJGVEPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-22(26)24-19-18-23-21-24/h18-19,21H,2-17,20H2,1H3.
What are the key properties of O-octadecyl imidazole-1-carbothioate?
O-octadecyl imidazole-1-carbothioate has a molecular weight of 380.64 g/mol, XLogP of 7.29, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-octadecyl imidazole-1-carbothioate is sourced from PubChem (CID 13161485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).