2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(3-fluorophenyl)-3-methylimidazole-4-thione

C18H16F3N3OS — CID 153339162

IUPAC2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(3-fluorophenyl)-3-methylimidazole-4-thione
SMILESCc1cc(C2(c3cccc(F)c3)N=C(N)N(C)C2=S)ccc1OC(F)F
InChIInChI=1S/C18H16F3N3OS/c1-10-8-12(6-7-14(10)25-16(20)21)18(11-4-3-5-13(19)9-11)15(26)24(2)17(22)23-18/h3-9,16H,1-2H3,(H2,22,23)
InChIKeyMZMBKSVBCFIKRB-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.57
Rot. Bonds4

About 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(3-fluorophenyl)-3-methylimidazole-4-thione

2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(3-fluorophenyl)-3-methylimidazole-4-thione (PubChem CID 153339162) has the molecular formula C18H16F3N3OS and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(3-fluorophenyl)-3-methylimidazole-4-thione.

Molecular Properties

Compound Name2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(3-fluorophenyl)-3-methylimidazole-4-thione
PubChem CID153339162
Molecular FormulaC18H16F3N3OS
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(3-fluorophenyl)-3-methylimidazole-4-thione
SMILESCc1cc(C2(c3cccc(F)c3)N=C(N)N(C)C2=S)ccc1OC(F)F
InChIInChI=1S/C18H16F3N3OS/c1-10-8-12(6-7-14(10)25-16(20)21)18(11-4-3-5-13(19)9-11)15(26)24(2)17(22)23-18/h3-9,16H,1-2H3,(H2,22,23)
InChIKeyMZMBKSVBCFIKRB-UHFFFAOYSA-N
XLogP3.57
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(3-fluorophenyl)-3-methylimidazole-4-thione?
The IUPAC name of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(3-fluorophenyl)-3-methylimidazole-4-thione (CID 153339162) is 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(3-fluorophenyl)-3-methylimidazole-4-thione.
What is the SMILES notation for 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(3-fluorophenyl)-3-methylimidazole-4-thione?
The canonical SMILES for 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(3-fluorophenyl)-3-methylimidazole-4-thione is Cc1cc(C2(c3cccc(F)c3)N=C(N)N(C)C2=S)ccc1OC(F)F.
What is the InChIKey of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(3-fluorophenyl)-3-methylimidazole-4-thione?
The InChIKey is MZMBKSVBCFIKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3OS/c1-10-8-12(6-7-14(10)25-16(20)21)18(11-4-3-5-13(19)9-11)15(26)24(2)17(22)23-18/h3-9,16H,1-2H3,(H2,22,23).
What are the key properties of 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(3-fluorophenyl)-3-methylimidazole-4-thione?
2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(3-fluorophenyl)-3-methylimidazole-4-thione has a molecular weight of 379.41 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(difluoromethoxy)-3-methylphenyl]-5-(3-fluorophenyl)-3-methylimidazole-4-thione is sourced from PubChem (CID 153339162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).