1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-thiol

C11H9F3N2S — CID 10308114

IUPAC1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-thiol
SMILESCn1cc(S)nc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N2S/c1-16-6-9(17)15-10(16)7-3-2-4-8(5-7)11(12,13)14/h2-6,17H,1H3
InChIKeyDOWYDQONQRXOCH-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.39
Rot. Bonds1

About 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-thiol

1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-thiol (PubChem CID 10308114) has the molecular formula C11H9F3N2S and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-thiol.

Molecular Properties

Compound Name1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-thiol
PubChem CID10308114
Molecular FormulaC11H9F3N2S
Molecular Weight258.27 g/mol
Exact Mass258.04
IUPAC Name1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-thiol
SMILESCn1cc(S)nc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N2S/c1-16-6-9(17)15-10(16)7-3-2-4-8(5-7)11(12,13)14/h2-6,17H,1H3
InChIKeyDOWYDQONQRXOCH-UHFFFAOYSA-N
XLogP3.39
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-thiol?
The IUPAC name of 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-thiol (CID 10308114) is 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-thiol.
What is the SMILES notation for 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-thiol?
The canonical SMILES for 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-thiol is Cn1cc(S)nc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-thiol?
The InChIKey is DOWYDQONQRXOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2S/c1-16-6-9(17)15-10(16)7-3-2-4-8(5-7)11(12,13)14/h2-6,17H,1H3.
What are the key properties of 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-thiol?
1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-thiol has a molecular weight of 258.27 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-(trifluoromethyl)phenyl]imidazole-4-thiol is sourced from PubChem (CID 10308114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).