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

C9H14F2N2S — CID 130774453

IUPAC3-(1,1-difluoropropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C(C)C(F)F
InChIInChI=1S/C9H14F2N2S/c1-5(2)7-4-12-9(14)13(7)6(3)8(10)11/h4-6,8H,1-3H3,(H,12,14)
InChIKeyQMVYTUDXYSYHSF-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.50
Rot. Bonds3

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

3-(1,1-difluoropropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 130774453) has the molecular formula C9H14F2N2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-(1,1-difluoropropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1,1-difluoropropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID130774453
Molecular FormulaC9H14F2N2S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name3-(1,1-difluoropropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C(C)C(F)F
InChIInChI=1S/C9H14F2N2S/c1-5(2)7-4-12-9(14)13(7)6(3)8(10)11/h4-6,8H,1-3H3,(H,12,14)
InChIKeyQMVYTUDXYSYHSF-UHFFFAOYSA-N
XLogP3.50
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.50
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

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-tert-butyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 81334628
4-methyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 81334629
4-ethyl-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 81334741
4-ethyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
CID 81337778
4-tert-butyl-3-(2,2,2-trifluoroethyl)-1H-imidazole-2-thione
CID 81339611
4-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926483
4-propan-2-yl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926487
5-methyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926488
4-ethyl-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926489

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoropropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(1,1-difluoropropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione (CID 130774453) is 3-(1,1-difluoropropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1,1-difluoropropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1,1-difluoropropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1C(C)C(F)F.
What is the InChIKey of 3-(1,1-difluoropropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is QMVYTUDXYSYHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2S/c1-5(2)7-4-12-9(14)13(7)6(3)8(10)11/h4-6,8H,1-3H3,(H,12,14).
What are the key properties of 3-(1,1-difluoropropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(1,1-difluoropropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 220.29 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoropropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 130774453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).