4-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione

C13H13F3N2OS — CID 63828641

IUPAC4-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
SMILESFC(F)(F)COCCn1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C13H13F3N2OS/c14-13(15,16)9-19-7-6-18-11(8-17-12(18)20)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,17,20)
InChIKeyVDSDVLQDIXRBID-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.79
Rot. Bonds5

About 4-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione

4-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione (PubChem CID 63828641) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 4-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
PubChem CID63828641
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name4-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione
SMILESFC(F)(F)COCCn1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C13H13F3N2OS/c14-13(15,16)9-19-7-6-18-11(8-17-12(18)20)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,17,20)
InChIKeyVDSDVLQDIXRBID-UHFFFAOYSA-N
XLogP3.79
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-allyl-5-phenyl-1,3-dihydro-2H-imidazole-2-thione
CID 856143
1-ethyl-5-phenyl-1H-imidazole-2-thiol
CID 4962052
1-(3,5-Difluorobenzyl)-2-mercaptoimidazole
CID 10398787
1-{[4-(Trifluoromethyl)phenyl]methyl}-1,3-dihydro-2H-imidazole-2-thione
CID 14576744
5-Hydroxymethyl-2-mercapto-1-benzylimidazole
CID 2779712
1-(2-(2-(Benzyl(methyl)amino)ethoxy)ethyl)-3-cyclohexylthiourea
CID 10383204
4-Methyl-3-(morpholin-4-ylmethyl)-6-phenyl-1,6-dihydropyrimidine-2-thione
CID 44613316
{1-[(4-fluorophenyl)methyl]-2-sulfanyl-1H-imidazol-5-yl}methanol
CID 42281632
1-[(4-Fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 5141275
[2-mercapto-1-(4-methylbenzyl)-1H-imidazol-5-yl]methanol
CID 28289717
1-(2-methoxyethyl)-5-phenyl-1,3-dihydro-2H-imidazole-2-thione
CID 33680330
methyl (5-phenyl-2-thioxo-2,3-dihydro-1H-imidazol-1-yl)acetate
CID 33680334

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
The IUPAC name of 4-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione (CID 63828641) is 4-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione is FC(F)(F)COCCn1c(-c2ccccc2)c[nH]c1=S.
What is the InChIKey of 4-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
The InChIKey is VDSDVLQDIXRBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c14-13(15,16)9-19-7-6-18-11(8-17-12(18)20)10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,17,20).
What are the key properties of 4-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione?
4-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione has a molecular weight of 302.32 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-imidazole-2-thione is sourced from PubChem (CID 63828641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).