3-dodecyl-4-hydroxy-1H-imidazole-2-thione

C15H28N2OS — CID 57178788

IUPAC3-dodecyl-4-hydroxy-1H-imidazole-2-thione
SMILESCCCCCCCCCCCCn1c(O)c[nH]c1=S
InChIInChI=1S/C15H28N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-17-14(18)13-16-15(17)19/h13,18H,2-12H2,1H3,(H,16,19)
InChIKeyQNODETGQZDPVHZ-UHFFFAOYSA-N
MW284.47 g/mol
LogP5.17
Rot. Bonds11

About 3-dodecyl-4-hydroxy-1H-imidazole-2-thione

3-dodecyl-4-hydroxy-1H-imidazole-2-thione (PubChem CID 57178788) has the molecular formula C15H28N2OS and a molecular weight of 284.47 g/mol. Its IUPAC name is 3-dodecyl-4-hydroxy-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-dodecyl-4-hydroxy-1H-imidazole-2-thione
PubChem CID57178788
Molecular FormulaC15H28N2OS
Molecular Weight284.47 g/mol
Exact Mass284.19
IUPAC Name3-dodecyl-4-hydroxy-1H-imidazole-2-thione
SMILESCCCCCCCCCCCCn1c(O)c[nH]c1=S
InChIInChI=1S/C15H28N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-17-14(18)13-16-15(17)19/h13,18H,2-12H2,1H3,(H,16,19)
InChIKeyQNODETGQZDPVHZ-UHFFFAOYSA-N
XLogP5.17
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.47
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-dodecyl-4-hydroxy-1H-imidazole-2-thione?
The IUPAC name of 3-dodecyl-4-hydroxy-1H-imidazole-2-thione (CID 57178788) is 3-dodecyl-4-hydroxy-1H-imidazole-2-thione.
What is the SMILES notation for 3-dodecyl-4-hydroxy-1H-imidazole-2-thione?
The canonical SMILES for 3-dodecyl-4-hydroxy-1H-imidazole-2-thione is CCCCCCCCCCCCn1c(O)c[nH]c1=S.
What is the InChIKey of 3-dodecyl-4-hydroxy-1H-imidazole-2-thione?
The InChIKey is QNODETGQZDPVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-17-14(18)13-16-15(17)19/h13,18H,2-12H2,1H3,(H,16,19).
What are the key properties of 3-dodecyl-4-hydroxy-1H-imidazole-2-thione?
3-dodecyl-4-hydroxy-1H-imidazole-2-thione has a molecular weight of 284.47 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-4-hydroxy-1H-imidazole-2-thione is sourced from PubChem (CID 57178788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).