3-(1-cyclopropylethyl)-5-methyl-1H-imidazole-2-thione

C9H14N2S — CID 81335021

IUPAC3-(1-cyclopropylethyl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C(C)C2CC2)c(=S)[nH]1
InChIInChI=1S/C9H14N2S/c1-6-5-11(9(12)10-6)7(2)8-3-4-8/h5,7-8H,3-4H2,1-2H3,(H,10,12)
InChIKeyRLOMPHYBPBQVQL-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.83
Rot. Bonds2

About 3-(1-cyclopropylethyl)-5-methyl-1H-imidazole-2-thione

3-(1-cyclopropylethyl)-5-methyl-1H-imidazole-2-thione (PubChem CID 81335021) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 3-(1-cyclopropylethyl)-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-cyclopropylethyl)-5-methyl-1H-imidazole-2-thione
PubChem CID81335021
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name3-(1-cyclopropylethyl)-5-methyl-1H-imidazole-2-thione
SMILESCc1cn(C(C)C2CC2)c(=S)[nH]1
InChIInChI=1S/C9H14N2S/c1-6-5-11(9(12)10-6)7(2)8-3-4-8/h5,7-8H,3-4H2,1-2H3,(H,10,12)
InChIKeyRLOMPHYBPBQVQL-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
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-(1-cyclopropylethyl)-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(1-cyclopropylethyl)-5-methyl-1H-imidazole-2-thione (CID 81335021) is 3-(1-cyclopropylethyl)-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-cyclopropylethyl)-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-cyclopropylethyl)-5-methyl-1H-imidazole-2-thione is Cc1cn(C(C)C2CC2)c(=S)[nH]1.
What is the InChIKey of 3-(1-cyclopropylethyl)-5-methyl-1H-imidazole-2-thione?
The InChIKey is RLOMPHYBPBQVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-6-5-11(9(12)10-6)7(2)8-3-4-8/h5,7-8H,3-4H2,1-2H3,(H,10,12).
What are the key properties of 3-(1-cyclopropylethyl)-5-methyl-1H-imidazole-2-thione?
3-(1-cyclopropylethyl)-5-methyl-1H-imidazole-2-thione has a molecular weight of 182.29 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylethyl)-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 81335021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).