1-(3-ethylphenyl)-2-[3-(trifluoromethylsulfanyl)phenyl]guanidine

C16H16F3N3S — CID 54391573

IUPAC1-(3-ethylphenyl)-2-[3-(trifluoromethylsulfanyl)phenyl]guanidine
SMILESCCc1cccc(N/C(N)=N/c2cccc(SC(F)(F)F)c2)c1
InChIInChI=1S/C16H16F3N3S/c1-2-11-5-3-6-12(9-11)21-15(20)22-13-7-4-8-14(10-13)23-16(17,18)19/h3-10H,2H2,1H3,(H3,20,21,22)
InChIKeyVGZXRPMXQPVQPH-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.92
Rot. Bonds4

About 1-(3-ethylphenyl)-2-[3-(trifluoromethylsulfanyl)phenyl]guanidine

1-(3-ethylphenyl)-2-[3-(trifluoromethylsulfanyl)phenyl]guanidine (PubChem CID 54391573) has the molecular formula C16H16F3N3S and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[3-(trifluoromethylsulfanyl)phenyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[3-(trifluoromethylsulfanyl)phenyl]guanidine
PubChem CID54391573
Molecular FormulaC16H16F3N3S
Molecular Weight339.39 g/mol
Exact Mass339.10
IUPAC Name1-(3-ethylphenyl)-2-[3-(trifluoromethylsulfanyl)phenyl]guanidine
SMILESCCc1cccc(N/C(N)=N/c2cccc(SC(F)(F)F)c2)c1
InChIInChI=1S/C16H16F3N3S/c1-2-11-5-3-6-12(9-11)21-15(20)22-13-7-4-8-14(10-13)23-16(17,18)19/h3-10H,2H2,1H3,(H3,20,21,22)
InChIKeyVGZXRPMXQPVQPH-UHFFFAOYSA-N
XLogP4.92
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine
CID 18751640
2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-ethylphenyl)guanidine
CID 174348474
1-(3-ethylphenyl)-2-(2,4,5-trifluorophenyl)guanidine
CID 139704563
1-amino-3-(3-ethylphenyl)-2-phenylguanidine
CID 116512544
2-(2-ethylphenyl)-1-(3-ethylphenyl)guanidine
CID 10587917
2-(2-ethylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride
CID 45265059
1-(3-ethylphenyl)-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 111035398
1-(3-ethylphenyl)-2-(7-fluoronaphthalen-1-yl)guanidine
CID 18751798
1,2-bis(3-phenylmethoxyphenyl)guanidine
CID 22675624
2-[[amino-(3-ethylanilino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111089416
2-(2-chloro-3,5-diethylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride
CID 45262109
1,2-bis(3-bromophenyl)guanidine
CID 46189840

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[3-(trifluoromethylsulfanyl)phenyl]guanidine?
The IUPAC name of 1-(3-ethylphenyl)-2-[3-(trifluoromethylsulfanyl)phenyl]guanidine (CID 54391573) is 1-(3-ethylphenyl)-2-[3-(trifluoromethylsulfanyl)phenyl]guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[3-(trifluoromethylsulfanyl)phenyl]guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-2-[3-(trifluoromethylsulfanyl)phenyl]guanidine is CCc1cccc(N/C(N)=N/c2cccc(SC(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-2-[3-(trifluoromethylsulfanyl)phenyl]guanidine?
The InChIKey is VGZXRPMXQPVQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3S/c1-2-11-5-3-6-12(9-11)21-15(20)22-13-7-4-8-14(10-13)23-16(17,18)19/h3-10H,2H2,1H3,(H3,20,21,22).
What are the key properties of 1-(3-ethylphenyl)-2-[3-(trifluoromethylsulfanyl)phenyl]guanidine?
1-(3-ethylphenyl)-2-[3-(trifluoromethylsulfanyl)phenyl]guanidine has a molecular weight of 339.39 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[3-(trifluoromethylsulfanyl)phenyl]guanidine is sourced from PubChem (CID 54391573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).