[(E)-prop-1-enyl] N'-[3-(trifluoromethyl)phenyl]carbamimidothioate

C11H11F3N2S — CID 143118268

IUPAC[(E)-prop-1-enyl] N'-[3-(trifluoromethyl)phenyl]carbamimidothioate
SMILESC/C=C/S/C(N)=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2S/c1-2-6-17-10(15)16-9-5-3-4-8(7-9)11(12,13)14/h2-7H,1H3,(H2,15,16)/b6-2+
InChIKeyNKZKZKOHKLVOKY-QHHAFSJGSA-N
MW260.28 g/mol
LogP3.92
Rot. Bonds2

About [(E)-prop-1-enyl] N'-[3-(trifluoromethyl)phenyl]carbamimidothioate

[(E)-prop-1-enyl] N'-[3-(trifluoromethyl)phenyl]carbamimidothioate (PubChem CID 143118268) has the molecular formula C11H11F3N2S and a molecular weight of 260.28 g/mol. Its IUPAC name is [(E)-prop-1-enyl] N'-[3-(trifluoromethyl)phenyl]carbamimidothioate.

Molecular Properties

Compound Name[(E)-prop-1-enyl] N'-[3-(trifluoromethyl)phenyl]carbamimidothioate
PubChem CID143118268
Molecular FormulaC11H11F3N2S
Molecular Weight260.28 g/mol
Exact Mass260.06
IUPAC Name[(E)-prop-1-enyl] N'-[3-(trifluoromethyl)phenyl]carbamimidothioate
SMILESC/C=C/S/C(N)=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H11F3N2S/c1-2-6-17-10(15)16-9-5-3-4-8(7-9)11(12,13)14/h2-7H,1H3,(H2,15,16)/b6-2+
InChIKeyNKZKZKOHKLVOKY-QHHAFSJGSA-N
XLogP3.92
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 53.92
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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Related Compounds

2-methyl-N'-[3-(trifluoromethyl)phenyl]propanimidamide
CID 58663964
3-(trifluoromethyl)-N'-[3-(trifluoromethyl)phenyl]benzenecarboximidamide
CID 4269086
dihydroxy(oxo)azanium;2-[3-(trifluoromethyl)phenyl]guanidine
CID 6333667
[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate
CID 72724760
1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine
CID 18751640
2-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]guanidine
CID 57120718
N-hydroxy-N'-[3-(trifluoromethyl)phenyl]methanimidamide
CID 20763507
4-methyl-2-oxo-N'-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 154040816
2-methyl-N'-[N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142722464
4,4,4-trifluoro-N-methylidene-N'-[3-(trifluoromethyl)phenyl]butanimidamide
CID 143835208
1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene
CID 144854225
N'-methyl-3-(trifluoromethyl)benzenecarboximidamide
CID 63181749

Frequently Asked Questions

What is the IUPAC name of [(E)-prop-1-enyl] N'-[3-(trifluoromethyl)phenyl]carbamimidothioate?
The IUPAC name of [(E)-prop-1-enyl] N'-[3-(trifluoromethyl)phenyl]carbamimidothioate (CID 143118268) is [(E)-prop-1-enyl] N'-[3-(trifluoromethyl)phenyl]carbamimidothioate.
What is the SMILES notation for [(E)-prop-1-enyl] N'-[3-(trifluoromethyl)phenyl]carbamimidothioate?
The canonical SMILES for [(E)-prop-1-enyl] N'-[3-(trifluoromethyl)phenyl]carbamimidothioate is C/C=C/S/C(N)=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(E)-prop-1-enyl] N'-[3-(trifluoromethyl)phenyl]carbamimidothioate?
The InChIKey is NKZKZKOHKLVOKY-QHHAFSJGSA-N. The full InChI is InChI=1S/C11H11F3N2S/c1-2-6-17-10(15)16-9-5-3-4-8(7-9)11(12,13)14/h2-7H,1H3,(H2,15,16)/b6-2+.
What are the key properties of [(E)-prop-1-enyl] N'-[3-(trifluoromethyl)phenyl]carbamimidothioate?
[(E)-prop-1-enyl] N'-[3-(trifluoromethyl)phenyl]carbamimidothioate has a molecular weight of 260.28 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-prop-1-enyl] N'-[3-(trifluoromethyl)phenyl]carbamimidothioate is sourced from PubChem (CID 143118268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).