3-cyclopropyl-4-propan-2-yl-1H-imidazole-2-thione

C9H14N2S — CID 54594765

IUPAC3-cyclopropyl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C1CC1
InChIInChI=1S/C9H14N2S/c1-6(2)8-5-10-9(12)11(8)7-3-4-7/h5-7H,3-4H2,1-2H3,(H,10,12)
InChIKeyCKEBNIBKCRIKNF-UHFFFAOYSA-N
MW182.29 g/mol
LogP3.00
Rot. Bonds2

About 3-cyclopropyl-4-propan-2-yl-1H-imidazole-2-thione

3-cyclopropyl-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 54594765) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 3-cyclopropyl-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID54594765
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name3-cyclopropyl-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C1CC1
InChIInChI=1S/C9H14N2S/c1-6(2)8-5-10-9(12)11(8)7-3-4-7/h5-7H,3-4H2,1-2H3,(H,10,12)
InChIKeyCKEBNIBKCRIKNF-UHFFFAOYSA-N
XLogP3.00
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyclopropyl-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-cyclopropyl-4-propan-2-yl-1H-imidazole-2-thione (CID 54594765) is 3-cyclopropyl-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-cyclopropyl-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-cyclopropyl-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1C1CC1.
What is the InChIKey of 3-cyclopropyl-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is CKEBNIBKCRIKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-6(2)8-5-10-9(12)11(8)7-3-4-7/h5-7H,3-4H2,1-2H3,(H,10,12).
What are the key properties of 3-cyclopropyl-4-propan-2-yl-1H-imidazole-2-thione?
3-cyclopropyl-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 182.29 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 54594765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).