1-(difluoromethyl)-3-methylimidazole-2-thione

C5H6F2N2S — CID 71428231

IUPAC1-(difluoromethyl)-3-methylimidazole-2-thione
SMILESCn1ccn(C(F)F)c1=S
InChIInChI=1S/C5H6F2N2S/c1-8-2-3-9(4(6)7)5(8)10/h2-4H,1H3
InChIKeyBCDWNXUFKKSHIQ-UHFFFAOYSA-N
MW164.18 g/mol
LogP1.95
Rot. Bonds1

About 1-(difluoromethyl)-3-methylimidazole-2-thione

1-(difluoromethyl)-3-methylimidazole-2-thione (PubChem CID 71428231) has the molecular formula C5H6F2N2S and a molecular weight of 164.18 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-methylimidazole-2-thione.

Molecular Properties

Compound Name1-(difluoromethyl)-3-methylimidazole-2-thione
PubChem CID71428231
Molecular FormulaC5H6F2N2S
Molecular Weight164.18 g/mol
Exact Mass164.02
IUPAC Name1-(difluoromethyl)-3-methylimidazole-2-thione
SMILESCn1ccn(C(F)F)c1=S
InChIInChI=1S/C5H6F2N2S/c1-8-2-3-9(4(6)7)5(8)10/h2-4H,1H3
InChIKeyBCDWNXUFKKSHIQ-UHFFFAOYSA-N
XLogP1.95
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(difluoromethyl)-3-methylimidazole-2-thione?
The IUPAC name of 1-(difluoromethyl)-3-methylimidazole-2-thione (CID 71428231) is 1-(difluoromethyl)-3-methylimidazole-2-thione.
What is the SMILES notation for 1-(difluoromethyl)-3-methylimidazole-2-thione?
The canonical SMILES for 1-(difluoromethyl)-3-methylimidazole-2-thione is Cn1ccn(C(F)F)c1=S.
What is the InChIKey of 1-(difluoromethyl)-3-methylimidazole-2-thione?
The InChIKey is BCDWNXUFKKSHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2N2S/c1-8-2-3-9(4(6)7)5(8)10/h2-4H,1H3.
What are the key properties of 1-(difluoromethyl)-3-methylimidazole-2-thione?
1-(difluoromethyl)-3-methylimidazole-2-thione has a molecular weight of 164.18 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-methylimidazole-2-thione is sourced from PubChem (CID 71428231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).