4-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione

C10H13F3N2S — CID 106215309

IUPAC4-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C1(C(F)(F)F)CC1
InChIInChI=1S/C10H13F3N2S/c1-6(2)7-5-14-8(16)15(7)9(3-4-9)10(11,12)13/h5-6H,3-4H2,1-2H3,(H,14,16)
InChIKeyCMRDSZIIUDPRNK-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.72
Rot. Bonds2

About 4-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione

4-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione (PubChem CID 106215309) has the molecular formula C10H13F3N2S and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione
PubChem CID106215309
Molecular FormulaC10H13F3N2S
Molecular Weight250.29 g/mol
Exact Mass250.08
IUPAC Name4-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1C1(C(F)(F)F)CC1
InChIInChI=1S/C10H13F3N2S/c1-6(2)7-5-14-8(16)15(7)9(3-4-9)10(11,12)13/h5-6H,3-4H2,1-2H3,(H,14,16)
InChIKeyCMRDSZIIUDPRNK-UHFFFAOYSA-N
XLogP3.72
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.72
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-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
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-methyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione
CID 106215307

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione?
The IUPAC name of 4-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione (CID 106215309) is 4-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1C1(C(F)(F)F)CC1.
What is the InChIKey of 4-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione?
The InChIKey is CMRDSZIIUDPRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2S/c1-6(2)7-5-14-8(16)15(7)9(3-4-9)10(11,12)13/h5-6H,3-4H2,1-2H3,(H,14,16).
What are the key properties of 4-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione?
4-propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione has a molecular weight of 250.29 g/mol, XLogP of 3.72, 2 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-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione is sourced from PubChem (CID 106215309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).