4,5-di(propan-2-yl)imidazole-2-thione

C9H14N2S — CID 174158654

IUPAC4,5-di(propan-2-yl)imidazole-2-thione
SMILESCC(C)C1=NC(=S)N=C1C(C)C
InChIInChI=1S/C9H14N2S/c1-5(2)7-8(6(3)4)11-9(12)10-7/h5-6H,1-4H3
InChIKeySSVJHHQWIHFNIK-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.48
Rot. Bonds2

About 4,5-di(propan-2-yl)imidazole-2-thione

4,5-di(propan-2-yl)imidazole-2-thione (PubChem CID 174158654) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 4,5-di(propan-2-yl)imidazole-2-thione.

Molecular Properties

Compound Name4,5-di(propan-2-yl)imidazole-2-thione
PubChem CID174158654
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name4,5-di(propan-2-yl)imidazole-2-thione
SMILESCC(C)C1=NC(=S)N=C1C(C)C
InChIInChI=1S/C9H14N2S/c1-5(2)7-8(6(3)4)11-9(12)10-7/h5-6H,1-4H3
InChIKeySSVJHHQWIHFNIK-UHFFFAOYSA-N
XLogP2.48
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4,5-di(propan-2-yl)imidazole-2-thione?
The IUPAC name of 4,5-di(propan-2-yl)imidazole-2-thione (CID 174158654) is 4,5-di(propan-2-yl)imidazole-2-thione.
What is the SMILES notation for 4,5-di(propan-2-yl)imidazole-2-thione?
The canonical SMILES for 4,5-di(propan-2-yl)imidazole-2-thione is CC(C)C1=NC(=S)N=C1C(C)C.
What is the InChIKey of 4,5-di(propan-2-yl)imidazole-2-thione?
The InChIKey is SSVJHHQWIHFNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-5(2)7-8(6(3)4)11-9(12)10-7/h5-6H,1-4H3.
What are the key properties of 4,5-di(propan-2-yl)imidazole-2-thione?
4,5-di(propan-2-yl)imidazole-2-thione has a molecular weight of 182.29 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(propan-2-yl)imidazole-2-thione is sourced from PubChem (CID 174158654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).