4-hydroxy-5-(2-methylpropyl)-3-prop-2-enyl-1H-imidazole-2-thione

C10H16N2OS — CID 54437307

IUPAC4-hydroxy-5-(2-methylpropyl)-3-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCn1c(O)c(CC(C)C)[nH]c1=S
InChIInChI=1S/C10H16N2OS/c1-4-5-12-9(13)8(6-7(2)3)11-10(12)14/h4,7,13H,1,5-6H2,2-3H3,(H,11,14)
InChIKeyWLQDYYWKKXDQFW-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.64
Rot. Bonds4

About 4-hydroxy-5-(2-methylpropyl)-3-prop-2-enyl-1H-imidazole-2-thione

4-hydroxy-5-(2-methylpropyl)-3-prop-2-enyl-1H-imidazole-2-thione (PubChem CID 54437307) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 4-hydroxy-5-(2-methylpropyl)-3-prop-2-enyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-(2-methylpropyl)-3-prop-2-enyl-1H-imidazole-2-thione
PubChem CID54437307
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name4-hydroxy-5-(2-methylpropyl)-3-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCn1c(O)c(CC(C)C)[nH]c1=S
InChIInChI=1S/C10H16N2OS/c1-4-5-12-9(13)8(6-7(2)3)11-10(12)14/h4,7,13H,1,5-6H2,2-3H3,(H,11,14)
InChIKeyWLQDYYWKKXDQFW-UHFFFAOYSA-N
XLogP2.64
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-5-prop-1-en-2-yl-3-prop-2-enyl-1H-imidazole-2-thione
CID 91417655

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(2-methylpropyl)-3-prop-2-enyl-1H-imidazole-2-thione?
The IUPAC name of 4-hydroxy-5-(2-methylpropyl)-3-prop-2-enyl-1H-imidazole-2-thione (CID 54437307) is 4-hydroxy-5-(2-methylpropyl)-3-prop-2-enyl-1H-imidazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-(2-methylpropyl)-3-prop-2-enyl-1H-imidazole-2-thione?
The canonical SMILES for 4-hydroxy-5-(2-methylpropyl)-3-prop-2-enyl-1H-imidazole-2-thione is C=CCn1c(O)c(CC(C)C)[nH]c1=S.
What is the InChIKey of 4-hydroxy-5-(2-methylpropyl)-3-prop-2-enyl-1H-imidazole-2-thione?
The InChIKey is WLQDYYWKKXDQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-4-5-12-9(13)8(6-7(2)3)11-10(12)14/h4,7,13H,1,5-6H2,2-3H3,(H,11,14).
What are the key properties of 4-hydroxy-5-(2-methylpropyl)-3-prop-2-enyl-1H-imidazole-2-thione?
4-hydroxy-5-(2-methylpropyl)-3-prop-2-enyl-1H-imidazole-2-thione has a molecular weight of 212.32 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(2-methylpropyl)-3-prop-2-enyl-1H-imidazole-2-thione is sourced from PubChem (CID 54437307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).