5-methyl-3-(thian-2-ylmethyl)-1H-imidazole-2-thione

C10H16N2S2 — CID 81335046

IUPAC5-methyl-3-(thian-2-ylmethyl)-1H-imidazole-2-thione
SMILESCc1cn(CC2CCCCS2)c(=S)[nH]1
InChIInChI=1S/C10H16N2S2/c1-8-6-12(10(13)11-8)7-9-4-2-3-5-14-9/h6,9H,2-5,7H2,1H3,(H,11,13)
InChIKeyXJOZEZVFZXEFSB-UHFFFAOYSA-N
MW228.39 g/mol
LogP3.14
Rot. Bonds2

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

5-methyl-3-(thian-2-ylmethyl)-1H-imidazole-2-thione (PubChem CID 81335046) has the molecular formula C10H16N2S2 and a molecular weight of 228.39 g/mol. Its IUPAC name is 5-methyl-3-(thian-2-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(thian-2-ylmethyl)-1H-imidazole-2-thione
PubChem CID81335046
Molecular FormulaC10H16N2S2
Molecular Weight228.39 g/mol
Exact Mass228.08
IUPAC Name5-methyl-3-(thian-2-ylmethyl)-1H-imidazole-2-thione
SMILESCc1cn(CC2CCCCS2)c(=S)[nH]1
InChIInChI=1S/C10H16N2S2/c1-8-6-12(10(13)11-8)7-9-4-2-3-5-14-9/h6,9H,2-5,7H2,1H3,(H,11,13)
InChIKeyXJOZEZVFZXEFSB-UHFFFAOYSA-N
XLogP3.14
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.39
LogP ≤ 53.14
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 5-methyl-3-(thian-2-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-(thian-2-ylmethyl)-1H-imidazole-2-thione (CID 81335046) is 5-methyl-3-(thian-2-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(thian-2-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-(thian-2-ylmethyl)-1H-imidazole-2-thione is Cc1cn(CC2CCCCS2)c(=S)[nH]1.
What is the InChIKey of 5-methyl-3-(thian-2-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is XJOZEZVFZXEFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S2/c1-8-6-12(10(13)11-8)7-9-4-2-3-5-14-9/h6,9H,2-5,7H2,1H3,(H,11,13).
What are the key properties of 5-methyl-3-(thian-2-ylmethyl)-1H-imidazole-2-thione?
5-methyl-3-(thian-2-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 228.39 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(thian-2-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 81335046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).