3,4-di(propan-2-yl)-1H-imidazole-2-thione

C9H16N2S — CID 54594766

IUPAC3,4-di(propan-2-yl)-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C(C)C
InChIInChI=1S/C9H16N2S/c1-6(2)8-5-10-9(12)11(8)7(3)4/h5-7H,1-4H3,(H,10,12)
InChIKeyQMKAUEIJPSQTLH-UHFFFAOYSA-N
MW184.31 g/mol
LogP3.25
Rot. Bonds2

About 3,4-di(propan-2-yl)-1H-imidazole-2-thione

3,4-di(propan-2-yl)-1H-imidazole-2-thione (PubChem CID 54594766) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3,4-di(propan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3,4-di(propan-2-yl)-1H-imidazole-2-thione
PubChem CID54594766
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3,4-di(propan-2-yl)-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C(C)C
InChIInChI=1S/C9H16N2S/c1-6(2)8-5-10-9(12)11(8)7(3)4/h5-7H,1-4H3,(H,10,12)
InChIKeyQMKAUEIJPSQTLH-UHFFFAOYSA-N
XLogP3.25
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 53.25
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-t-Butyl-1-isopropyl-1H-imidazole-2-thiol
CID 3845354
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-propan-2-yl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
CID 64863165
4-propan-2-yl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 64864926
4-ethyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 81334741
4-propan-2-yl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926487
4-ethyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926489
4-tert-butyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926491
4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
CID 106290526
4-propan-2-yl-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 113327980

Frequently Asked Questions

What is the IUPAC name of 3,4-di(propan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 3,4-di(propan-2-yl)-1H-imidazole-2-thione (CID 54594766) is 3,4-di(propan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 3,4-di(propan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 3,4-di(propan-2-yl)-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1C(C)C.
What is the InChIKey of 3,4-di(propan-2-yl)-1H-imidazole-2-thione?
The InChIKey is QMKAUEIJPSQTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-6(2)8-5-10-9(12)11(8)7(3)4/h5-7H,1-4H3,(H,10,12).
What are the key properties of 3,4-di(propan-2-yl)-1H-imidazole-2-thione?
3,4-di(propan-2-yl)-1H-imidazole-2-thione has a molecular weight of 184.31 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(propan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 54594766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).