2,5-bis(benzylsulfanyl)-4,4-dimethylimidazole;2,2,2-trifluoroacetamide

C21H22F3N3OS2 — CID 18934840

IUPAC2,5-bis(benzylsulfanyl)-4,4-dimethylimidazole;2,2,2-trifluoroacetamide
SMILESCC1(C)N=C(SCc2ccccc2)N=C1SCc1ccccc1.NC(=O)C(F)(F)F
InChIInChI=1S/C19H20N2S2.C2H2F3NO/c1-19(2)17(22-13-15-9-5-3-6-10-15)20-18(21-19)23-14-16-11-7-4-8-12-16;3-2(4,5)1(6)7/h3-12H,13-14H2,1-2H3;(H2,6,7)
InChIKeyRKPQMPDECWJXNH-UHFFFAOYSA-N
MW453.56 g/mol
LogP5.43
Rot. Bonds4

About 2,5-bis(benzylsulfanyl)-4,4-dimethylimidazole;2,2,2-trifluoroacetamide

2,5-bis(benzylsulfanyl)-4,4-dimethylimidazole;2,2,2-trifluoroacetamide (PubChem CID 18934840) has the molecular formula C21H22F3N3OS2 and a molecular weight of 453.56 g/mol. Its IUPAC name is 2,5-bis(benzylsulfanyl)-4,4-dimethylimidazole;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name2,5-bis(benzylsulfanyl)-4,4-dimethylimidazole;2,2,2-trifluoroacetamide
PubChem CID18934840
Molecular FormulaC21H22F3N3OS2
Molecular Weight453.56 g/mol
Exact Mass453.12
IUPAC Name2,5-bis(benzylsulfanyl)-4,4-dimethylimidazole;2,2,2-trifluoroacetamide
SMILESCC1(C)N=C(SCc2ccccc2)N=C1SCc1ccccc1.NC(=O)C(F)(F)F
InChIInChI=1S/C19H20N2S2.C2H2F3NO/c1-19(2)17(22-13-15-9-5-3-6-10-15)20-18(21-19)23-14-16-11-7-4-8-12-16;3-2(4,5)1(6)7/h3-12H,13-14H2,1-2H3;(H2,6,7)
InChIKeyRKPQMPDECWJXNH-UHFFFAOYSA-N
XLogP5.43
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-bis[(2-ethylphenyl)methylsulfanyl]-4,4-dimethylimidazole
CID 18934857
S-(4-benzylsulfanylphenyl) carbamothioate
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2-amino-3-(4-benzylsulfanylphenyl)-2-methylpropanamide
CID 151945338
(benzyldisulfanyl)methylbenzene;carbamic acid
CID 159723781
1-(5-benzylsulfanyl-2,2-dimethyl-1,3,4-thiadiazol-3-yl)-2,2-dimethylpropan-1-one
CID 123289876
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
[6-benzylsulfanyl-5-fluoro-4-(trifluoromethyl)-3-pyridinyl] carbamate
CID 175114386
5-amino-6-benzylsulfanylpyridine-2-carboxamide
CID 114409310
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
4-benzylsulfanyl-1,1,1-trifluorobutan-2-one
CID 22752168
2-benzylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 67912405
4-amino-3-benzylsulfanylbenzamide
CID 55189643

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(benzylsulfanyl)-4,4-dimethylimidazole;2,2,2-trifluoroacetamide?
The IUPAC name of 2,5-bis(benzylsulfanyl)-4,4-dimethylimidazole;2,2,2-trifluoroacetamide (CID 18934840) is 2,5-bis(benzylsulfanyl)-4,4-dimethylimidazole;2,2,2-trifluoroacetamide.
What is the SMILES notation for 2,5-bis(benzylsulfanyl)-4,4-dimethylimidazole;2,2,2-trifluoroacetamide?
The canonical SMILES for 2,5-bis(benzylsulfanyl)-4,4-dimethylimidazole;2,2,2-trifluoroacetamide is CC1(C)N=C(SCc2ccccc2)N=C1SCc1ccccc1.NC(=O)C(F)(F)F.
What is the InChIKey of 2,5-bis(benzylsulfanyl)-4,4-dimethylimidazole;2,2,2-trifluoroacetamide?
The InChIKey is RKPQMPDECWJXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S2.C2H2F3NO/c1-19(2)17(22-13-15-9-5-3-6-10-15)20-18(21-19)23-14-16-11-7-4-8-12-16;3-2(4,5)1(6)7/h3-12H,13-14H2,1-2H3;(H2,6,7).
What are the key properties of 2,5-bis(benzylsulfanyl)-4,4-dimethylimidazole;2,2,2-trifluoroacetamide?
2,5-bis(benzylsulfanyl)-4,4-dimethylimidazole;2,2,2-trifluoroacetamide has a molecular weight of 453.56 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(benzylsulfanyl)-4,4-dimethylimidazole;2,2,2-trifluoroacetamide is sourced from PubChem (CID 18934840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).