[2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-6-fluorophenyl]-naphthalen-1-ylmethanethiol

C22H21FN2S — CID 87657267

IUPAC[2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-6-fluorophenyl]-naphthalen-1-ylmethanethiol
SMILESCC1(C)CN=C(c2cccc(F)c2C(S)c2cccc3ccccc23)N1
InChIInChI=1S/C22H21FN2S/c1-22(2)13-24-21(25-22)17-11-6-12-18(23)19(17)20(26)16-10-5-8-14-7-3-4-9-15(14)16/h3-12,20,26H,13H2,1-2H3,(H,24,25)
InChIKeyQNNLNRFDZOUAJL-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.13
Rot. Bonds3

About [2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-6-fluorophenyl]-naphthalen-1-ylmethanethiol

[2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-6-fluorophenyl]-naphthalen-1-ylmethanethiol (PubChem CID 87657267) has the molecular formula C22H21FN2S and a molecular weight of 364.49 g/mol. Its IUPAC name is [2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-6-fluorophenyl]-naphthalen-1-ylmethanethiol.

Molecular Properties

Compound Name[2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-6-fluorophenyl]-naphthalen-1-ylmethanethiol
PubChem CID87657267
Molecular FormulaC22H21FN2S
Molecular Weight364.49 g/mol
Exact Mass364.14
IUPAC Name[2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-6-fluorophenyl]-naphthalen-1-ylmethanethiol
SMILESCC1(C)CN=C(c2cccc(F)c2C(S)c2cccc3ccccc23)N1
InChIInChI=1S/C22H21FN2S/c1-22(2)13-24-21(25-22)17-11-6-12-18(23)19(17)20(26)16-10-5-8-14-7-3-4-9-15(14)16/h3-12,20,26H,13H2,1-2H3,(H,24,25)
InChIKeyQNNLNRFDZOUAJL-UHFFFAOYSA-N
XLogP5.13
TPSA24.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-6-fluorophenyl]-naphthalen-1-ylmethanethiol?
The IUPAC name of [2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-6-fluorophenyl]-naphthalen-1-ylmethanethiol (CID 87657267) is [2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-6-fluorophenyl]-naphthalen-1-ylmethanethiol.
What is the SMILES notation for [2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-6-fluorophenyl]-naphthalen-1-ylmethanethiol?
The canonical SMILES for [2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-6-fluorophenyl]-naphthalen-1-ylmethanethiol is CC1(C)CN=C(c2cccc(F)c2C(S)c2cccc3ccccc23)N1.
What is the InChIKey of [2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-6-fluorophenyl]-naphthalen-1-ylmethanethiol?
The InChIKey is QNNLNRFDZOUAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2S/c1-22(2)13-24-21(25-22)17-11-6-12-18(23)19(17)20(26)16-10-5-8-14-7-3-4-9-15(14)16/h3-12,20,26H,13H2,1-2H3,(H,24,25).
What are the key properties of [2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-6-fluorophenyl]-naphthalen-1-ylmethanethiol?
[2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-6-fluorophenyl]-naphthalen-1-ylmethanethiol has a molecular weight of 364.49 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,5-dimethyl-1,4-dihydroimidazol-2-yl)-6-fluorophenyl]-naphthalen-1-ylmethanethiol is sourced from PubChem (CID 87657267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).