4-propan-2-yl-3-prop-2-enyl-1H-imidazole-2-thione

C9H14N2S — CID 12519167

IUPAC4-propan-2-yl-3-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C9H14N2S/c1-4-5-11-8(7(2)3)6-10-9(11)12/h4,6-7H,1,5H2,2-3H3,(H,10,12)
InChIKeyJUWJVTACODZASO-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.86
Rot. Bonds3

About 4-propan-2-yl-3-prop-2-enyl-1H-imidazole-2-thione

4-propan-2-yl-3-prop-2-enyl-1H-imidazole-2-thione (PubChem CID 12519167) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 4-propan-2-yl-3-prop-2-enyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-prop-2-enyl-1H-imidazole-2-thione
PubChem CID12519167
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name4-propan-2-yl-3-prop-2-enyl-1H-imidazole-2-thione
SMILESC=CCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C9H14N2S/c1-4-5-11-8(7(2)3)6-10-9(11)12/h4,6-7H,1,5H2,2-3H3,(H,10,12)
InChIKeyJUWJVTACODZASO-UHFFFAOYSA-N
XLogP2.86
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
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-propan-2-yl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926487
4-propan-2-yl-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
CID 106290526
3-(2,2-difluoroethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 115408213
4-propan-2-yl-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
CID 115521521
3-(1,1-difluoropropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 130774453
Nhgabqwkthvjmr-uhfffaoysa-
CID 10899340
5-tert-butyl-1-methyl-1,3-dihydro-2H-imidazole-2-thione
CID 12519160

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-prop-2-enyl-1H-imidazole-2-thione?
The IUPAC name of 4-propan-2-yl-3-prop-2-enyl-1H-imidazole-2-thione (CID 12519167) is 4-propan-2-yl-3-prop-2-enyl-1H-imidazole-2-thione.
What is the SMILES notation for 4-propan-2-yl-3-prop-2-enyl-1H-imidazole-2-thione?
The canonical SMILES for 4-propan-2-yl-3-prop-2-enyl-1H-imidazole-2-thione is C=CCn1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 4-propan-2-yl-3-prop-2-enyl-1H-imidazole-2-thione?
The InChIKey is JUWJVTACODZASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-4-5-11-8(7(2)3)6-10-9(11)12/h4,6-7H,1,5H2,2-3H3,(H,10,12).
What are the key properties of 4-propan-2-yl-3-prop-2-enyl-1H-imidazole-2-thione?
4-propan-2-yl-3-prop-2-enyl-1H-imidazole-2-thione has a molecular weight of 182.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-prop-2-enyl-1H-imidazole-2-thione is sourced from PubChem (CID 12519167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).