1-(4-aminosulfanylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidin-2-one

C16H13F4N3OS — CID 145225862

IUPAC1-(4-aminosulfanylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidin-2-one
SMILESNSc1ccc(N2CCN(c3cc(C(F)(F)F)ccc3F)C2=O)cc1
InChIInChI=1S/C16H13F4N3OS/c17-13-6-1-10(16(18,19)20)9-14(13)23-8-7-22(15(23)24)11-2-4-12(25-21)5-3-11/h1-6,9H,7-8,21H2
InChIKeyWPDKBYOYJNULJV-UHFFFAOYSA-N
MW371.36 g/mol
LogP4.26
Rot. Bonds3

About 1-(4-aminosulfanylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidin-2-one

1-(4-aminosulfanylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidin-2-one (PubChem CID 145225862) has the molecular formula C16H13F4N3OS and a molecular weight of 371.36 g/mol. Its IUPAC name is 1-(4-aminosulfanylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-(4-aminosulfanylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidin-2-one
PubChem CID145225862
Molecular FormulaC16H13F4N3OS
Molecular Weight371.36 g/mol
Exact Mass371.07
IUPAC Name1-(4-aminosulfanylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidin-2-one
SMILESNSc1ccc(N2CCN(c3cc(C(F)(F)F)ccc3F)C2=O)cc1
InChIInChI=1S/C16H13F4N3OS/c17-13-6-1-10(16(18,19)20)9-14(13)23-8-7-22(15(23)24)11-2-4-12(25-21)5-3-11/h1-6,9H,7-8,21H2
InChIKeyWPDKBYOYJNULJV-UHFFFAOYSA-N
XLogP4.26
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-fluoro-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]phenyl] formate
CID 58156667
3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxoimidazolidin-1-yl]-4-fluorobenzoic acid
CID 58678594
1-(4-aminosulfanylphenyl)-3-(3-fluorophenyl)imidazolidin-2-one
CID 145225860
2-fluoro-5-[2-oxo-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]benzoic acid
CID 10044520
1-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 113296328
1-[2-fluoro-5-(trifluoromethyl)phenyl]piperazine-2,5-dione
CID 64955693
3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 134540512
2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)aniline
CID 19627015
3-[4-(2-aminopyrimidin-4-yl)oxy-3-ethylphenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 165167126
2-[4-[2-amino-4-(trifluoromethyl)phenyl]piperazin-1-yl]-5-(trifluoromethyl)aniline
CID 102226461
1-[2-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine
CID 90031069
1-[2-fluoro-5-(trifluoromethyl)phenyl]-N-propylpiperidin-4-amine
CID 63035987

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminosulfanylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidin-2-one?
The IUPAC name of 1-(4-aminosulfanylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidin-2-one (CID 145225862) is 1-(4-aminosulfanylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidin-2-one.
What is the SMILES notation for 1-(4-aminosulfanylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidin-2-one?
The canonical SMILES for 1-(4-aminosulfanylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidin-2-one is NSc1ccc(N2CCN(c3cc(C(F)(F)F)ccc3F)C2=O)cc1.
What is the InChIKey of 1-(4-aminosulfanylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidin-2-one?
The InChIKey is WPDKBYOYJNULJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3OS/c17-13-6-1-10(16(18,19)20)9-14(13)23-8-7-22(15(23)24)11-2-4-12(25-21)5-3-11/h1-6,9H,7-8,21H2.
What are the key properties of 1-(4-aminosulfanylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidin-2-one?
1-(4-aminosulfanylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidin-2-one has a molecular weight of 371.36 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminosulfanylphenyl)-3-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 145225862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).