5-butyl-3-cyclopropyl-1H-imidazole-2-thione

C10H16N2S — CID 11095565

IUPAC5-butyl-3-cyclopropyl-1H-imidazole-2-thione
SMILESCCCCc1cn(C2CC2)c(=S)[nH]1
InChIInChI=1S/C10H16N2S/c1-2-3-4-8-7-12(9-5-6-9)10(13)11-8/h7,9H,2-6H2,1H3,(H,11,13)
InChIKeyPOCLCWTYGLXFTB-UHFFFAOYSA-N
MW196.32 g/mol
LogP3.22
Rot. Bonds4

About 5-butyl-3-cyclopropyl-1H-imidazole-2-thione

5-butyl-3-cyclopropyl-1H-imidazole-2-thione (PubChem CID 11095565) has the molecular formula C10H16N2S and a molecular weight of 196.32 g/mol. Its IUPAC name is 5-butyl-3-cyclopropyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-butyl-3-cyclopropyl-1H-imidazole-2-thione
PubChem CID11095565
Molecular FormulaC10H16N2S
Molecular Weight196.32 g/mol
Exact Mass196.10
IUPAC Name5-butyl-3-cyclopropyl-1H-imidazole-2-thione
SMILESCCCCc1cn(C2CC2)c(=S)[nH]1
InChIInChI=1S/C10H16N2S/c1-2-3-4-8-7-12(9-5-6-9)10(13)11-8/h7,9H,2-6H2,1H3,(H,11,13)
InChIKeyPOCLCWTYGLXFTB-UHFFFAOYSA-N
XLogP3.22
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 53.22
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 5-butyl-3-cyclopropyl-1H-imidazole-2-thione?
The IUPAC name of 5-butyl-3-cyclopropyl-1H-imidazole-2-thione (CID 11095565) is 5-butyl-3-cyclopropyl-1H-imidazole-2-thione.
What is the SMILES notation for 5-butyl-3-cyclopropyl-1H-imidazole-2-thione?
The canonical SMILES for 5-butyl-3-cyclopropyl-1H-imidazole-2-thione is CCCCc1cn(C2CC2)c(=S)[nH]1.
What is the InChIKey of 5-butyl-3-cyclopropyl-1H-imidazole-2-thione?
The InChIKey is POCLCWTYGLXFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S/c1-2-3-4-8-7-12(9-5-6-9)10(13)11-8/h7,9H,2-6H2,1H3,(H,11,13).
What are the key properties of 5-butyl-3-cyclopropyl-1H-imidazole-2-thione?
5-butyl-3-cyclopropyl-1H-imidazole-2-thione has a molecular weight of 196.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-cyclopropyl-1H-imidazole-2-thione is sourced from PubChem (CID 11095565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).