[3-(trifluoromethyl)phenyl] (1E)-N-aminomethanimidothioate

C8H7F3N2S — CID 176900664

IUPAC[3-(trifluoromethyl)phenyl] (1E)-N-aminomethanimidothioate
SMILESN/N=C/Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H7F3N2S/c9-8(10,11)6-2-1-3-7(4-6)14-5-13-12/h1-5H,12H2/b13-5+
InChIKeyPWXHBFNOIDJQPK-WLRTZDKTSA-N
MW220.22 g/mol
LogP2.70
Rot. Bonds2

About [3-(trifluoromethyl)phenyl] (1E)-N-aminomethanimidothioate

[3-(trifluoromethyl)phenyl] (1E)-N-aminomethanimidothioate (PubChem CID 176900664) has the molecular formula C8H7F3N2S and a molecular weight of 220.22 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] (1E)-N-aminomethanimidothioate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] (1E)-N-aminomethanimidothioate
PubChem CID176900664
Molecular FormulaC8H7F3N2S
Molecular Weight220.22 g/mol
Exact Mass220.03
IUPAC Name[3-(trifluoromethyl)phenyl] (1E)-N-aminomethanimidothioate
SMILESN/N=C/Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C8H7F3N2S/c9-8(10,11)6-2-1-3-7(4-6)14-5-13-12/h1-5H,12H2/b13-5+
InChIKeyPWXHBFNOIDJQPK-WLRTZDKTSA-N
XLogP2.70
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

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CID 79128230
1-cyclopropylsulfanyl-3-(trifluoromethyl)benzene
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N,N-dimethyl-1-[3-(trifluoromethyl)phenyl]sulfanylmethanamine
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2-[3-(trifluoromethyl)phenyl]sulfanylacetohydrazide
CID 60651104
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1,3-bis(trifluoromethyl)benzene;1,3,5-trimethyl-2-phenylsulfanylbenzene
CID 162622706
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Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] (1E)-N-aminomethanimidothioate?
The IUPAC name of [3-(trifluoromethyl)phenyl] (1E)-N-aminomethanimidothioate (CID 176900664) is [3-(trifluoromethyl)phenyl] (1E)-N-aminomethanimidothioate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] (1E)-N-aminomethanimidothioate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] (1E)-N-aminomethanimidothioate is N/N=C/Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] (1E)-N-aminomethanimidothioate?
The InChIKey is PWXHBFNOIDJQPK-WLRTZDKTSA-N. The full InChI is InChI=1S/C8H7F3N2S/c9-8(10,11)6-2-1-3-7(4-6)14-5-13-12/h1-5H,12H2/b13-5+.
What are the key properties of [3-(trifluoromethyl)phenyl] (1E)-N-aminomethanimidothioate?
[3-(trifluoromethyl)phenyl] (1E)-N-aminomethanimidothioate has a molecular weight of 220.22 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] (1E)-N-aminomethanimidothioate is sourced from PubChem (CID 176900664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).