3-[1-(methoxymethyl)cyclopropyl]-5-methyl-1H-imidazole-2-thione

C9H14N2OS — CID 164651854

IUPAC3-[1-(methoxymethyl)cyclopropyl]-5-methyl-1H-imidazole-2-thione
SMILESCOCC1(n2cc(C)[nH]c2=S)CC1
InChIInChI=1S/C9H14N2OS/c1-7-5-11(8(13)10-7)9(3-4-9)6-12-2/h5H,3-4,6H2,1-2H3,(H,10,13)
InChIKeyVDKSWCWIRGADNO-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.99
Rot. Bonds3

About 3-[1-(methoxymethyl)cyclopropyl]-5-methyl-1H-imidazole-2-thione

3-[1-(methoxymethyl)cyclopropyl]-5-methyl-1H-imidazole-2-thione (PubChem CID 164651854) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-[1-(methoxymethyl)cyclopropyl]-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[1-(methoxymethyl)cyclopropyl]-5-methyl-1H-imidazole-2-thione
PubChem CID164651854
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-[1-(methoxymethyl)cyclopropyl]-5-methyl-1H-imidazole-2-thione
SMILESCOCC1(n2cc(C)[nH]c2=S)CC1
InChIInChI=1S/C9H14N2OS/c1-7-5-11(8(13)10-7)9(3-4-9)6-12-2/h5H,3-4,6H2,1-2H3,(H,10,13)
InChIKeyVDKSWCWIRGADNO-UHFFFAOYSA-N
XLogP1.99
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
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-(methoxymethyl)cyclopropyl]-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-[1-(methoxymethyl)cyclopropyl]-5-methyl-1H-imidazole-2-thione (CID 164651854) is 3-[1-(methoxymethyl)cyclopropyl]-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[1-(methoxymethyl)cyclopropyl]-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[1-(methoxymethyl)cyclopropyl]-5-methyl-1H-imidazole-2-thione is COCC1(n2cc(C)[nH]c2=S)CC1.
What is the InChIKey of 3-[1-(methoxymethyl)cyclopropyl]-5-methyl-1H-imidazole-2-thione?
The InChIKey is VDKSWCWIRGADNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-7-5-11(8(13)10-7)9(3-4-9)6-12-2/h5H,3-4,6H2,1-2H3,(H,10,13).
What are the key properties of 3-[1-(methoxymethyl)cyclopropyl]-5-methyl-1H-imidazole-2-thione?
3-[1-(methoxymethyl)cyclopropyl]-5-methyl-1H-imidazole-2-thione has a molecular weight of 198.29 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(methoxymethyl)cyclopropyl]-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 164651854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).