1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione

C17H13F3N2S3 — CID 158479987

IUPAC1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione
SMILESCc1cccc(-n2c(S)c(S)n(-c3cccc(C(F)(F)F)c3)c2=S)c1
InChIInChI=1S/C17H13F3N2S3/c1-10-4-2-6-12(8-10)21-14(23)15(24)22(16(21)25)13-7-3-5-11(9-13)17(18,19)20/h2-9,23-24H,1H3
InChIKeyMVFCUOYRBQQNMR-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.90
Rot. Bonds2

About 1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione

1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione (PubChem CID 158479987) has the molecular formula C17H13F3N2S3 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione.

Molecular Properties

Compound Name1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione
PubChem CID158479987
Molecular FormulaC17H13F3N2S3
Molecular Weight398.50 g/mol
Exact Mass398.02
IUPAC Name1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione
SMILESCc1cccc(-n2c(S)c(S)n(-c3cccc(C(F)(F)F)c3)c2=S)c1
InChIInChI=1S/C17H13F3N2S3/c1-10-4-2-6-12(8-10)21-14(23)15(24)22(16(21)25)13-7-3-5-11(9-13)17(18,19)20/h2-9,23-24H,1H3
InChIKeyMVFCUOYRBQQNMR-UHFFFAOYSA-N
XLogP5.90
TPSA9.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione
CID 169074232
2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
CID 58636933
2-methyl-4-(3-methylphenyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione
CID 171985096
5-methyl-1-[3-(trifluoromethyl)phenyl]pyridine-2-thione
CID 18439312
1-(3-tert-butylphenyl)-3-[3-(2-methylpropyl)phenyl]-4,5-bis(sulfanyl)imidazole-2-thione
CID 140616806
3-N,6-N-dimethyl-3-N,9-bis(3-methylphenyl)-6-N-[3-(trifluoromethyl)phenyl]carbazole-3,6-diamine
CID 71202836
3-amino-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 64571294
2-methoxy-5-methyl-1-[3-(trifluoromethyl)phenyl]imidazole
CID 145101520
5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
CID 62410590
5-iodo-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 141151683
(5E)-3-(2,4-dimethylphenyl)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348444
6-methyl-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 134118287

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione?
The IUPAC name of 1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione (CID 158479987) is 1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione.
What is the SMILES notation for 1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione?
The canonical SMILES for 1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione is Cc1cccc(-n2c(S)c(S)n(-c3cccc(C(F)(F)F)c3)c2=S)c1.
What is the InChIKey of 1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione?
The InChIKey is MVFCUOYRBQQNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2S3/c1-10-4-2-6-12(8-10)21-14(23)15(24)22(16(21)25)13-7-3-5-11(9-13)17(18,19)20/h2-9,23-24H,1H3.
What are the key properties of 1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione?
1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione has a molecular weight of 398.50 g/mol, XLogP of 5.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione is sourced from PubChem (CID 158479987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).