3-propan-2-yl-1H-imidazole-2-thione

C12H20N4S2 — CID 139182540

IUPAC3-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)n1cc[nH]c1=S.CC(C)n1cc[nH]c1=S
InChIInChI=1S/2C6H10N2S/c2*1-5(2)8-4-3-7-6(8)9/h2*3-5H,1-2H3,(H,7,9)
InChIKeyKLFUKHQEAZFREV-UHFFFAOYSA-N
MW284.45 g/mol
LogP4.25
Rot. Bonds2

About 3-propan-2-yl-1H-imidazole-2-thione

3-propan-2-yl-1H-imidazole-2-thione (PubChem CID 139182540) has the molecular formula C12H20N4S2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 3-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-propan-2-yl-1H-imidazole-2-thione
PubChem CID139182540
Molecular FormulaC12H20N4S2
Molecular Weight284.45 g/mol
Exact Mass284.11
IUPAC Name3-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)n1cc[nH]c1=S.CC(C)n1cc[nH]c1=S
InChIInChI=1S/2C6H10N2S/c2*1-5(2)8-4-3-7-6(8)9/h2*3-5H,1-2H3,(H,7,9)
InChIKeyKLFUKHQEAZFREV-UHFFFAOYSA-N
XLogP4.25
TPSA41.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-propan-2-yl-1H-imidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-propan-2-yl-1H-imidazole-2-thione (CID 139182540) is 3-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-propan-2-yl-1H-imidazole-2-thione is CC(C)n1cc[nH]c1=S.CC(C)n1cc[nH]c1=S.
What is the InChIKey of 3-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is KLFUKHQEAZFREV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10N2S/c2*1-5(2)8-4-3-7-6(8)9/h2*3-5H,1-2H3,(H,7,9).
What are the key properties of 3-propan-2-yl-1H-imidazole-2-thione?
3-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 284.45 g/mol, XLogP of 4.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 139182540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).