N'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide

C22H17F6N3OS — CID 143485435

IUPACN'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide
SMILESN/N=C(\N)Cc1cc(Oc2ccc(Sc3ccccc3)cc2C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17F6N3OS/c23-21(24,25)14-8-13(10-20(29)31-30)9-15(11-14)32-19-7-6-17(12-18(19)22(26,27)28)33-16-4-2-1-3-5-16/h1-9,11-12H,10,30H2,(H2,29,31)
InChIKeyQLYLAILVUFTGLE-UHFFFAOYSA-N
MW485.45 g/mol
LogP6.44
Rot. Bonds6

About N'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide

N'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide (PubChem CID 143485435) has the molecular formula C22H17F6N3OS and a molecular weight of 485.45 g/mol. Its IUPAC name is N'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide.

Molecular Properties

Compound NameN'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide
PubChem CID143485435
Molecular FormulaC22H17F6N3OS
Molecular Weight485.45 g/mol
Exact Mass485.10
IUPAC NameN'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide
SMILESN/N=C(\N)Cc1cc(Oc2ccc(Sc3ccccc3)cc2C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17F6N3OS/c23-21(24,25)14-8-13(10-20(29)31-30)9-15(11-14)32-19-7-6-17(12-18(19)22(26,27)28)33-16-4-2-1-3-5-16/h1-9,11-12H,10,30H2,(H2,29,31)
InChIKeyQLYLAILVUFTGLE-UHFFFAOYSA-N
XLogP6.44
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-amino-2-[3-[4-methylsulfonyl-3-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide
CID 143485437
N'-amino-2-[3-(trifluoromethyl)phenyl]ethanimidamide
CID 77077245
N'-amino-2-[3-[4-isoquinolin-8-yloxy-2-(trifluoromethyl)phenoxy]phenyl]ethanimidamide;azane
CID 161270786
[3-(trifluoromethyl)-4-[3-(trifluoromethyl)phenoxy]phenyl]methanol
CID 86666206
4-phenylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 43320745
2-[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]acetic acid
CID 91875732
3-[3-[2-fluoro-4-(4-fluorophenyl)sulfonylphenoxy]-5-(trifluoromethyl)phenyl]prop-1-en-2-ol
CID 148885646
phenylsulfanylbenzene;trifluoromethylbenzene
CID 171924180
3-(2-ethylphenoxy)-5-(trifluoromethyl)aniline
CID 82995697
ethyl 2-[3-[2-(bromomethyl)-4-nitrophenoxy]-5-(trifluoromethyl)phenyl]acetate
CID 58372833
2-[3-[4-(benzenesulfonyl)-2-cyanophenoxy]-5-(trifluoromethyl)phenyl]-N-propan-2-ylsulfonylacetamide
CID 24769087
3-(3-ethylphenoxy)-5-(trifluoromethyl)aniline
CID 82995318

Frequently Asked Questions

What is the IUPAC name of N'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide?
The IUPAC name of N'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide (CID 143485435) is N'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide.
What is the SMILES notation for N'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide?
The canonical SMILES for N'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide is N/N=C(\N)Cc1cc(Oc2ccc(Sc3ccccc3)cc2C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide?
The InChIKey is QLYLAILVUFTGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N3OS/c23-21(24,25)14-8-13(10-20(29)31-30)9-15(11-14)32-19-7-6-17(12-18(19)22(26,27)28)33-16-4-2-1-3-5-16/h1-9,11-12H,10,30H2,(H2,29,31).
What are the key properties of N'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide?
N'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide has a molecular weight of 485.45 g/mol, XLogP of 6.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-2-[3-[4-phenylsulfanyl-2-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)phenyl]ethanimidamide is sourced from PubChem (CID 143485435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).