3-(2,4-dichloroanilino)-4-(2,4-difluorophenyl)-5-methyl-1H-imidazole-2-thione

C16H11Cl2F2N3S — CID 86725470

IUPAC3-(2,4-dichloroanilino)-4-(2,4-difluorophenyl)-5-methyl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(Nc2ccc(Cl)cc2Cl)c1-c1ccc(F)cc1F
InChIInChI=1S/C16H11Cl2F2N3S/c1-8-15(11-4-3-10(19)7-13(11)20)23(16(24)21-8)22-14-5-2-9(17)6-12(14)18/h2-7,22H,1H3,(H,21,24)
InChIKeyMVOLCJMSEKATSV-UHFFFAOYSA-N
MW386.25 g/mol
LogP5.98
Rot. Bonds3

About 3-(2,4-dichloroanilino)-4-(2,4-difluorophenyl)-5-methyl-1H-imidazole-2-thione

3-(2,4-dichloroanilino)-4-(2,4-difluorophenyl)-5-methyl-1H-imidazole-2-thione (PubChem CID 86725470) has the molecular formula C16H11Cl2F2N3S and a molecular weight of 386.25 g/mol. Its IUPAC name is 3-(2,4-dichloroanilino)-4-(2,4-difluorophenyl)-5-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,4-dichloroanilino)-4-(2,4-difluorophenyl)-5-methyl-1H-imidazole-2-thione
PubChem CID86725470
Molecular FormulaC16H11Cl2F2N3S
Molecular Weight386.25 g/mol
Exact Mass385.00
IUPAC Name3-(2,4-dichloroanilino)-4-(2,4-difluorophenyl)-5-methyl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(Nc2ccc(Cl)cc2Cl)c1-c1ccc(F)cc1F
InChIInChI=1S/C16H11Cl2F2N3S/c1-8-15(11-4-3-10(19)7-13(11)20)23(16(24)21-8)22-14-5-2-9(17)6-12(14)18/h2-7,22H,1H3,(H,21,24)
InChIKeyMVOLCJMSEKATSV-UHFFFAOYSA-N
XLogP5.98
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.25
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Chlorophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidine-3-thione
CID 2906508
3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
CID 3006070
1-(3-Chloroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006067
1-(2-Chloroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006068
1-(4-Fluoroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006069
1-(3-Chloroanilino)-5-(3-chlorophenyl)-4-methyl-imidazole-2-thiol
CID 3006073
1-(3-Chloroanilino)-5-(4-chlorophenyl)-4-methyl-imidazole-2-thiol
CID 3006074
1-(3-Chloroanilino)-5-methyl-4-phenyl-imidazole-2-thiol
CID 3006076
1-(3-Chloro-4-methyl-anilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006081
1-(2,5-Dichloroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006082
1-(3-Fluoroanilino)-4-methyl-5-phenyl-imidazole-2-thiol
CID 3006084
1-(3-Chloroanilino)-4-ethyl-5-phenyl-imidazole-2-thiol
CID 3006090

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloroanilino)-4-(2,4-difluorophenyl)-5-methyl-1H-imidazole-2-thione?
The IUPAC name of 3-(2,4-dichloroanilino)-4-(2,4-difluorophenyl)-5-methyl-1H-imidazole-2-thione (CID 86725470) is 3-(2,4-dichloroanilino)-4-(2,4-difluorophenyl)-5-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,4-dichloroanilino)-4-(2,4-difluorophenyl)-5-methyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,4-dichloroanilino)-4-(2,4-difluorophenyl)-5-methyl-1H-imidazole-2-thione is Cc1[nH]c(=S)n(Nc2ccc(Cl)cc2Cl)c1-c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-dichloroanilino)-4-(2,4-difluorophenyl)-5-methyl-1H-imidazole-2-thione?
The InChIKey is MVOLCJMSEKATSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F2N3S/c1-8-15(11-4-3-10(19)7-13(11)20)23(16(24)21-8)22-14-5-2-9(17)6-12(14)18/h2-7,22H,1H3,(H,21,24).
What are the key properties of 3-(2,4-dichloroanilino)-4-(2,4-difluorophenyl)-5-methyl-1H-imidazole-2-thione?
3-(2,4-dichloroanilino)-4-(2,4-difluorophenyl)-5-methyl-1H-imidazole-2-thione has a molecular weight of 386.25 g/mol, XLogP of 5.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloroanilino)-4-(2,4-difluorophenyl)-5-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 86725470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).