ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride

C10H12ClF3N2S — CID 2733516

IUPACethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride
SMILESCCS/C(N)=N\c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C10H11F3N2S.ClH/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13;/h3-6H,2H2,1H3,(H2,14,15);1H
InChIKeyUVJQIYZYQQKIAC-UHFFFAOYSA-N
MW284.73 g/mol
LogP3.83
Rot. Bonds2

About ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride

ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride (PubChem CID 2733516) has the molecular formula C10H12ClF3N2S and a molecular weight of 284.73 g/mol. Its IUPAC name is ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride.

Molecular Properties

Compound Nameethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride
PubChem CID2733516
Molecular FormulaC10H12ClF3N2S
Molecular Weight284.73 g/mol
Exact Mass284.04
IUPAC Nameethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride
SMILESCCS/C(N)=N\c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C10H11F3N2S.ClH/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13;/h3-6H,2H2,1H3,(H2,14,15);1H
InChIKeyUVJQIYZYQQKIAC-UHFFFAOYSA-N
XLogP3.83
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.73
LogP ≤ 53.83
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride?
The IUPAC name of ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride (CID 2733516) is ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride.
What is the SMILES notation for ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride?
The canonical SMILES for ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride is CCS/C(N)=N\c1ccc(C(F)(F)F)cc1.Cl.
What is the InChIKey of ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride?
The InChIKey is UVJQIYZYQQKIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2S.ClH/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13;/h3-6H,2H2,1H3,(H2,14,15);1H.
What are the key properties of ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride?
ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride has a molecular weight of 284.73 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydrochloride is sourced from PubChem (CID 2733516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).