4-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione

C13H13F3N2OS — CID 64864702

IUPAC4-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2OS/c1-8(2)11-7-17-12(20)18(11)9-3-5-10(6-4-9)19-13(14,15)16/h3-8H,1-2H3,(H,17,20)
InChIKeyBRRPYZKGWZATIY-UHFFFAOYSA-N
MW302.32 g/mol
LogP4.56
Rot. Bonds3

About 4-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione

4-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione (PubChem CID 64864702) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 4-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione
PubChem CID64864702
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name4-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2OS/c1-8(2)11-7-17-12(20)18(11)9-3-5-10(6-4-9)19-13(14,15)16/h3-8H,1-2H3,(H,17,20)
InChIKeyBRRPYZKGWZATIY-UHFFFAOYSA-N
XLogP4.56
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 54.56
H-Bond Donors ≤ 51
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 4-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione?
The IUPAC name of 4-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione (CID 64864702) is 4-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione?
The InChIKey is BRRPYZKGWZATIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-8(2)11-7-17-12(20)18(11)9-3-5-10(6-4-9)19-13(14,15)16/h3-8H,1-2H3,(H,17,20).
What are the key properties of 4-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione?
4-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione has a molecular weight of 302.32 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione is sourced from PubChem (CID 64864702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).