3-(1-aminopropan-2-yl)-5-ethyl-4-methyl-1H-imidazole-2-thione

C9H17N3S — CID 82397607

IUPAC3-(1-aminopropan-2-yl)-5-ethyl-4-methyl-1H-imidazole-2-thione
SMILESCCc1[nH]c(=S)n(C(C)CN)c1C
InChIInChI=1S/C9H17N3S/c1-4-8-7(3)12(6(2)5-10)9(13)11-8/h6H,4-5,10H2,1-3H3,(H,11,13)
InChIKeyRZFGSZWITJEDRS-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.94
Rot. Bonds3

About 3-(1-aminopropan-2-yl)-5-ethyl-4-methyl-1H-imidazole-2-thione

3-(1-aminopropan-2-yl)-5-ethyl-4-methyl-1H-imidazole-2-thione (PubChem CID 82397607) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 3-(1-aminopropan-2-yl)-5-ethyl-4-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1-aminopropan-2-yl)-5-ethyl-4-methyl-1H-imidazole-2-thione
PubChem CID82397607
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name3-(1-aminopropan-2-yl)-5-ethyl-4-methyl-1H-imidazole-2-thione
SMILESCCc1[nH]c(=S)n(C(C)CN)c1C
InChIInChI=1S/C9H17N3S/c1-4-8-7(3)12(6(2)5-10)9(13)11-8/h6H,4-5,10H2,1-3H3,(H,11,13)
InChIKeyRZFGSZWITJEDRS-UHFFFAOYSA-N
XLogP1.94
TPSA46.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-aminopropan-2-yl)-5-ethyl-4-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(1-aminopropan-2-yl)-5-ethyl-4-methyl-1H-imidazole-2-thione (CID 82397607) is 3-(1-aminopropan-2-yl)-5-ethyl-4-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1-aminopropan-2-yl)-5-ethyl-4-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1-aminopropan-2-yl)-5-ethyl-4-methyl-1H-imidazole-2-thione is CCc1[nH]c(=S)n(C(C)CN)c1C.
What is the InChIKey of 3-(1-aminopropan-2-yl)-5-ethyl-4-methyl-1H-imidazole-2-thione?
The InChIKey is RZFGSZWITJEDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-4-8-7(3)12(6(2)5-10)9(13)11-8/h6H,4-5,10H2,1-3H3,(H,11,13).
What are the key properties of 3-(1-aminopropan-2-yl)-5-ethyl-4-methyl-1H-imidazole-2-thione?
3-(1-aminopropan-2-yl)-5-ethyl-4-methyl-1H-imidazole-2-thione has a molecular weight of 199.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminopropan-2-yl)-5-ethyl-4-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 82397607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).