3,4-diethyl-1H-imidazole-2-thione

C7H12N2S — CID 81337784

IUPAC3,4-diethyl-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CC
InChIInChI=1S/C7H12N2S/c1-3-6-5-8-7(10)9(6)4-2/h5H,3-4H2,1-2H3,(H,8,10)
InChIKeyNEWLLMGYXASGNT-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.13
Rot. Bonds2

About 3,4-diethyl-1H-imidazole-2-thione

3,4-diethyl-1H-imidazole-2-thione (PubChem CID 81337784) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 3,4-diethyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3,4-diethyl-1H-imidazole-2-thione
PubChem CID81337784
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name3,4-diethyl-1H-imidazole-2-thione
SMILESCCc1c[nH]c(=S)n1CC
InChIInChI=1S/C7H12N2S/c1-3-6-5-8-7(10)9(6)4-2/h5H,3-4H2,1-2H3,(H,8,10)
InChIKeyNEWLLMGYXASGNT-UHFFFAOYSA-N
XLogP2.13
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminopropyl)-2,3-dihydro-1H-imidazole-2-thione hydrochloride
CID 86621794
2-Mercaptohistamine hydrochloride
CID 54609696
4-Tert-butyl-1,3-dihydroimidazole-2-thione
CID 4204542
4-(2-Aminoethyl)-1,3-dihydro-2H-imidazole-2-thione
CID 4273962
3,5-dimethyl-1H-imidazole-2-thione
CID 12544371
4-Propyl-1,3-dihydroimidazole-2-thione
CID 12551762
1,5-dimethyl-2,3-dihydro-1H-imidazole-2-thione
CID 20067388
4-ethyl-1H-imidazole-2-thiol
CID 20259031
4-methyl-3-propyl-1H-imidazole-2-thione
CID 23191164
Isopropylimidazole-2-thione
CID 5372663
1-methyl-5-(propan-2-yl)-1H-imidazole-2-thiol
CID 12519161
4-methyl-3-prop-2-enyl-1H-imidazole-2-thione
CID 135030229

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-1H-imidazole-2-thione?
The IUPAC name of 3,4-diethyl-1H-imidazole-2-thione (CID 81337784) is 3,4-diethyl-1H-imidazole-2-thione.
What is the SMILES notation for 3,4-diethyl-1H-imidazole-2-thione?
The canonical SMILES for 3,4-diethyl-1H-imidazole-2-thione is CCc1c[nH]c(=S)n1CC.
What is the InChIKey of 3,4-diethyl-1H-imidazole-2-thione?
The InChIKey is NEWLLMGYXASGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-3-6-5-8-7(10)9(6)4-2/h5H,3-4H2,1-2H3,(H,8,10).
What are the key properties of 3,4-diethyl-1H-imidazole-2-thione?
3,4-diethyl-1H-imidazole-2-thione has a molecular weight of 156.25 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-1H-imidazole-2-thione is sourced from PubChem (CID 81337784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).