ethane;3-methyl-1H-imidazole-2-thione

C6H12N2S — CID 54307131

IUPACethane;3-methyl-1H-imidazole-2-thione
SMILESCC.Cn1cc[nH]c1=S
InChIInChI=1S/C4H6N2S.C2H6/c1-6-3-2-5-4(6)7;1-2/h2-3H,1H3,(H,5,7);1-2H3
InChIKeySIHRESQFCOVCDT-UHFFFAOYSA-N
MW144.24 g/mol
LogP2.11
Rot. Bonds

About ethane;3-methyl-1H-imidazole-2-thione

ethane;3-methyl-1H-imidazole-2-thione (PubChem CID 54307131) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is ethane;3-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Nameethane;3-methyl-1H-imidazole-2-thione
PubChem CID54307131
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Nameethane;3-methyl-1H-imidazole-2-thione
SMILESCC.Cn1cc[nH]c1=S
InChIInChI=1S/C4H6N2S.C2H6/c1-6-3-2-5-4(6)7;1-2/h2-3H,1H3,(H,5,7);1-2H3
InChIKeySIHRESQFCOVCDT-UHFFFAOYSA-N
XLogP2.11
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 52.11
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 ethane;3-methyl-1H-imidazole-2-thione?
The IUPAC name of ethane;3-methyl-1H-imidazole-2-thione (CID 54307131) is ethane;3-methyl-1H-imidazole-2-thione.
What is the SMILES notation for ethane;3-methyl-1H-imidazole-2-thione?
The canonical SMILES for ethane;3-methyl-1H-imidazole-2-thione is CC.Cn1cc[nH]c1=S.
What is the InChIKey of ethane;3-methyl-1H-imidazole-2-thione?
The InChIKey is SIHRESQFCOVCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2S.C2H6/c1-6-3-2-5-4(6)7;1-2/h2-3H,1H3,(H,5,7);1-2H3.
What are the key properties of ethane;3-methyl-1H-imidazole-2-thione?
ethane;3-methyl-1H-imidazole-2-thione has a molecular weight of 144.24 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 54307131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).