(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone

C19H14F6N2OS — CID 4638818

IUPAC(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN=C1SCc1ccccc1
InChIInChI=1S/C19H14F6N2OS/c20-18(21,22)14-8-13(9-15(10-14)19(23,24)25)16(28)27-7-6-26-17(27)29-11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2
InChIKeySKQCHJZPYPYLLB-UHFFFAOYSA-N
MW432.39 g/mol
LogP5.47
Rot. Bonds3

About (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone

(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 4638818) has the molecular formula C19H14F6N2OS and a molecular weight of 432.39 g/mol. Its IUPAC name is (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID4638818
Molecular FormulaC19H14F6N2OS
Molecular Weight432.39 g/mol
Exact Mass432.07
IUPAC Name(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN=C1SCc1ccccc1
InChIInChI=1S/C19H14F6N2OS/c20-18(21,22)14-8-13(9-15(10-14)19(23,24)25)16(28)27-7-6-26-17(27)29-11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2
InChIKeySKQCHJZPYPYLLB-UHFFFAOYSA-N
XLogP5.47
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 4638818) is (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN=C1SCc1ccccc1.
What is the InChIKey of (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is SKQCHJZPYPYLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N2OS/c20-18(21,22)14-8-13(9-15(10-14)19(23,24)25)16(28)27-7-6-26-17(27)29-11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2.
What are the key properties of (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone?
(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 432.39 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 4638818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).