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

C9H12N2OS — CID 91417655

IUPAC4-hydroxy-5-prop-1-en-2-yl-3-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCn1c(O)c(C(=C)C)[nH]c1=S
InChIInChI=1S/C9H12N2OS/c1-4-5-11-8(12)7(6(2)3)10-9(11)13/h4,12H,1-2,5H2,3H3,(H,10,13)
InChIKeyNXXTWIPLFCCRFP-UHFFFAOYSA-N
MW196.27 g/mol
LogP2.47
Rot. Bonds3

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

4-hydroxy-5-prop-1-en-2-yl-3-prop-2-enyl-1H-imidazole-2-thione (PubChem CID 91417655) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 4-hydroxy-5-prop-1-en-2-yl-3-prop-2-enyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-5-prop-1-en-2-yl-3-prop-2-enyl-1H-imidazole-2-thione
PubChem CID91417655
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name4-hydroxy-5-prop-1-en-2-yl-3-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCn1c(O)c(C(=C)C)[nH]c1=S
InChIInChI=1S/C9H12N2OS/c1-4-5-11-8(12)7(6(2)3)10-9(11)13/h4,12H,1-2,5H2,3H3,(H,10,13)
InChIKeyNXXTWIPLFCCRFP-UHFFFAOYSA-N
XLogP2.47
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 52.47
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-(2-methylpropyl)-3-prop-2-enyl-1H-imidazole-2-thione
CID 54437307
5-but-1-enyl-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione
CID 91371368
5-but-2-en-2-yl-3-tert-butyl-4-hydroxy-1H-imidazole-2-thione
CID 91446477
5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione
CID 123854299

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-prop-1-en-2-yl-3-prop-2-enyl-1H-imidazole-2-thione?
The IUPAC name of 4-hydroxy-5-prop-1-en-2-yl-3-prop-2-enyl-1H-imidazole-2-thione (CID 91417655) is 4-hydroxy-5-prop-1-en-2-yl-3-prop-2-enyl-1H-imidazole-2-thione.
What is the SMILES notation for 4-hydroxy-5-prop-1-en-2-yl-3-prop-2-enyl-1H-imidazole-2-thione?
The canonical SMILES for 4-hydroxy-5-prop-1-en-2-yl-3-prop-2-enyl-1H-imidazole-2-thione is C=CCn1c(O)c(C(=C)C)[nH]c1=S.
What is the InChIKey of 4-hydroxy-5-prop-1-en-2-yl-3-prop-2-enyl-1H-imidazole-2-thione?
The InChIKey is NXXTWIPLFCCRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-4-5-11-8(12)7(6(2)3)10-9(11)13/h4,12H,1-2,5H2,3H3,(H,10,13).
What are the key properties of 4-hydroxy-5-prop-1-en-2-yl-3-prop-2-enyl-1H-imidazole-2-thione?
4-hydroxy-5-prop-1-en-2-yl-3-prop-2-enyl-1H-imidazole-2-thione has a molecular weight of 196.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-prop-1-en-2-yl-3-prop-2-enyl-1H-imidazole-2-thione is sourced from PubChem (CID 91417655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).