(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone

C13H13F3N2OS — CID 4182399

IUPAC(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESCCSC1=NCCN1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2OS/c1-2-20-12-17-7-8-18(12)11(19)9-3-5-10(6-4-9)13(14,15)16/h3-6H,2,7-8H2,1H3
InChIKeyHCQBDAHPEQETBH-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.27
Rot. Bonds2

About (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone

(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 4182399) has the molecular formula C13H13F3N2OS and a molecular weight of 302.32 g/mol. Its IUPAC name is (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone
PubChem CID4182399
Molecular FormulaC13H13F3N2OS
Molecular Weight302.32 g/mol
Exact Mass302.07
IUPAC Name(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone
SMILESCCSC1=NCCN1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3N2OS/c1-2-20-12-17-7-8-18(12)11(19)9-3-5-10(6-4-9)13(14,15)16/h3-6H,2,7-8H2,1H3
InChIKeyHCQBDAHPEQETBH-UHFFFAOYSA-N
XLogP3.27
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone (CID 4182399) is (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone is CCSC1=NCCN1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is HCQBDAHPEQETBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2OS/c1-2-20-12-17-7-8-18(12)11(19)9-3-5-10(6-4-9)13(14,15)16/h3-6H,2,7-8H2,1H3.
What are the key properties of (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone?
(2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 302.32 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylsulfanyl-4,5-dihydroimidazol-1-yl)-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 4182399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).