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

C8H9F3N2S — CID 106215307

IUPAC4-methyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1C1(C(F)(F)F)CC1
InChIInChI=1S/C8H9F3N2S/c1-5-4-12-6(14)13(5)7(2-3-7)8(9,10)11/h4H,2-3H2,1H3,(H,12,14)
InChIKeyPWRBYYPZCONFRJ-UHFFFAOYSA-N
MW222.23 g/mol
LogP2.91
Rot. Bonds1

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

4-methyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione (PubChem CID 106215307) has the molecular formula C8H9F3N2S and a molecular weight of 222.23 g/mol. Its IUPAC name is 4-methyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione
PubChem CID106215307
Molecular FormulaC8H9F3N2S
Molecular Weight222.23 g/mol
Exact Mass222.04
IUPAC Name4-methyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione
SMILESCc1c[nH]c(=S)n1C1(C(F)(F)F)CC1
InChIInChI=1S/C8H9F3N2S/c1-5-4-12-6(14)13(5)7(2-3-7)8(9,10)11/h4H,2-3H2,1H3,(H,12,14)
InChIKeyPWRBYYPZCONFRJ-UHFFFAOYSA-N
XLogP2.91
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione?
The IUPAC name of 4-methyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione (CID 106215307) is 4-methyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-methyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-methyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione is Cc1c[nH]c(=S)n1C1(C(F)(F)F)CC1.
What is the InChIKey of 4-methyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione?
The InChIKey is PWRBYYPZCONFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2S/c1-5-4-12-6(14)13(5)7(2-3-7)8(9,10)11/h4H,2-3H2,1H3,(H,12,14).
What are the key properties of 4-methyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione?
4-methyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione has a molecular weight of 222.23 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione is sourced from PubChem (CID 106215307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).