3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1H-imidazole-2-thione

C10H13N3OS — CID 79242286

IUPAC3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1H-imidazole-2-thione
SMILESCc1noc(C)c1C(C)n1cc[nH]c1=S
InChIInChI=1S/C10H13N3OS/c1-6-9(8(3)14-12-6)7(2)13-5-4-11-10(13)15/h4-5,7H,1-3H3,(H,11,15)
InChIKeyCMIRZSFQSBSJGI-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.76
Rot. Bonds2

About 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1H-imidazole-2-thione

3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1H-imidazole-2-thione (PubChem CID 79242286) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1H-imidazole-2-thione
PubChem CID79242286
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1H-imidazole-2-thione
SMILESCc1noc(C)c1C(C)n1cc[nH]c1=S
InChIInChI=1S/C10H13N3OS/c1-6-9(8(3)14-12-6)7(2)13-5-4-11-10(13)15/h4-5,7H,1-3H3,(H,11,15)
InChIKeyCMIRZSFQSBSJGI-UHFFFAOYSA-N
XLogP2.76
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1H-imidazole-2-thione (CID 79242286) is 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1H-imidazole-2-thione is Cc1noc(C)c1C(C)n1cc[nH]c1=S.
What is the InChIKey of 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1H-imidazole-2-thione?
The InChIKey is CMIRZSFQSBSJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-6-9(8(3)14-12-6)7(2)13-5-4-11-10(13)15/h4-5,7H,1-3H3,(H,11,15).
What are the key properties of 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1H-imidazole-2-thione?
3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1H-imidazole-2-thione has a molecular weight of 223.30 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 79242286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).