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

C12H16N2OS — CID 90973455

IUPAC5-(cyclohexen-1-yl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCn1c(O)c(C2=CCCCC2)[nH]c1=S
InChIInChI=1S/C12H16N2OS/c1-2-8-14-11(15)10(13-12(14)16)9-6-4-3-5-7-9/h2,6,15H,1,3-5,7-8H2,(H,13,16)
InChIKeyOWBKQKUKAOZBEC-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.39
Rot. Bonds3

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

5-(cyclohexen-1-yl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione (PubChem CID 90973455) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 5-(cyclohexen-1-yl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-(cyclohexen-1-yl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione
PubChem CID90973455
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name5-(cyclohexen-1-yl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCn1c(O)c(C2=CCCCC2)[nH]c1=S
InChIInChI=1S/C12H16N2OS/c1-2-8-14-11(15)10(13-12(14)16)9-6-4-3-5-7-9/h2,6,15H,1,3-5,7-8H2,(H,13,16)
InChIKeyOWBKQKUKAOZBEC-UHFFFAOYSA-N
XLogP3.39
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexen-1-yl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione?
The IUPAC name of 5-(cyclohexen-1-yl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione (CID 90973455) is 5-(cyclohexen-1-yl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione.
What is the SMILES notation for 5-(cyclohexen-1-yl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione?
The canonical SMILES for 5-(cyclohexen-1-yl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione is C=CCn1c(O)c(C2=CCCCC2)[nH]c1=S.
What is the InChIKey of 5-(cyclohexen-1-yl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione?
The InChIKey is OWBKQKUKAOZBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-2-8-14-11(15)10(13-12(14)16)9-6-4-3-5-7-9/h2,6,15H,1,3-5,7-8H2,(H,13,16).
What are the key properties of 5-(cyclohexen-1-yl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione?
5-(cyclohexen-1-yl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione has a molecular weight of 236.34 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-yl)-4-hydroxy-3-prop-2-enyl-1H-imidazole-2-thione is sourced from PubChem (CID 90973455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).