4-methyl-3-(3-propoxypropyl)-1H-imidazole-2-thione

C10H18N2OS — CID 82943675

IUPAC4-methyl-3-(3-propoxypropyl)-1H-imidazole-2-thione
SMILESCCCOCCCn1c(C)c[nH]c1=S
InChIInChI=1S/C10H18N2OS/c1-3-6-13-7-4-5-12-9(2)8-11-10(12)14/h8H,3-7H2,1-2H3,(H,11,14)
InChIKeyJITJXOPAVAZWQJ-UHFFFAOYSA-N
MW214.33 g/mol
LogP2.67
Rot. Bonds6

About 4-methyl-3-(3-propoxypropyl)-1H-imidazole-2-thione

4-methyl-3-(3-propoxypropyl)-1H-imidazole-2-thione (PubChem CID 82943675) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 4-methyl-3-(3-propoxypropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-(3-propoxypropyl)-1H-imidazole-2-thione
PubChem CID82943675
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name4-methyl-3-(3-propoxypropyl)-1H-imidazole-2-thione
SMILESCCCOCCCn1c(C)c[nH]c1=S
InChIInChI=1S/C10H18N2OS/c1-3-6-13-7-4-5-12-9(2)8-11-10(12)14/h8H,3-7H2,1-2H3,(H,11,14)
InChIKeyJITJXOPAVAZWQJ-UHFFFAOYSA-N
XLogP2.67
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-propoxypropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-methyl-3-(3-propoxypropyl)-1H-imidazole-2-thione (CID 82943675) is 4-methyl-3-(3-propoxypropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-methyl-3-(3-propoxypropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-methyl-3-(3-propoxypropyl)-1H-imidazole-2-thione is CCCOCCCn1c(C)c[nH]c1=S.
What is the InChIKey of 4-methyl-3-(3-propoxypropyl)-1H-imidazole-2-thione?
The InChIKey is JITJXOPAVAZWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c1-3-6-13-7-4-5-12-9(2)8-11-10(12)14/h8H,3-7H2,1-2H3,(H,11,14).
What are the key properties of 4-methyl-3-(3-propoxypropyl)-1H-imidazole-2-thione?
4-methyl-3-(3-propoxypropyl)-1H-imidazole-2-thione has a molecular weight of 214.33 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-propoxypropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 82943675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).