[3-(trifluoromethyl)phenyl] (Z)-4-amino-4-(benzenecarboximidoylimino)but-2-enimidothioate

C18H15F3N4S — CID 126658454

IUPAC[3-(trifluoromethyl)phenyl] (Z)-4-amino-4-(benzenecarboximidoylimino)but-2-enimidothioate
SMILES[H]/N=C(/C=C\C(N)=N\C(=N\[H])c1ccccc1)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N4S/c19-18(20,21)13-7-4-8-14(11-13)26-16(23)10-9-15(22)25-17(24)12-5-2-1-3-6-12/h1-11,23H,(H3,22,24,25)/b10-9-,23-16-
InChIKeyJJRCESNLFUFTIW-LBXFQIKCSA-N
MW376.41 g/mol
LogP4.71
Rot. Bonds4

About [3-(trifluoromethyl)phenyl] (Z)-4-amino-4-(benzenecarboximidoylimino)but-2-enimidothioate

[3-(trifluoromethyl)phenyl] (Z)-4-amino-4-(benzenecarboximidoylimino)but-2-enimidothioate (PubChem CID 126658454) has the molecular formula C18H15F3N4S and a molecular weight of 376.41 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] (Z)-4-amino-4-(benzenecarboximidoylimino)but-2-enimidothioate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] (Z)-4-amino-4-(benzenecarboximidoylimino)but-2-enimidothioate
PubChem CID126658454
Molecular FormulaC18H15F3N4S
Molecular Weight376.41 g/mol
Exact Mass376.10
IUPAC Name[3-(trifluoromethyl)phenyl] (Z)-4-amino-4-(benzenecarboximidoylimino)but-2-enimidothioate
SMILES[H]/N=C(/C=C\C(N)=N\C(=N\[H])c1ccccc1)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N4S/c19-18(20,21)13-7-4-8-14(11-13)26-16(23)10-9-15(22)25-17(24)12-5-2-1-3-6-12/h1-11,23H,(H3,22,24,25)/b10-9-,23-16-
InChIKeyJJRCESNLFUFTIW-LBXFQIKCSA-N
XLogP4.71
TPSA86.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-(trifluoromethyl)phenyl] (Z)-4-amino-4-(benzenecarboximidoylimino)but-2-enimidothioate 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

3-(trifluoromethyl)benzenecarboximidamide;hydrochloride
CID 2730243
N-[(Z)-1-amino-3-phenylprop-2-enylidene]-3-chlorobenzenecarboximidamide
CID 139455278
methyl N-(benzenecarboximidoyl)benzenecarboximidothioate
CID 10491182
[3-(trifluoromethyl)phenyl] (1E)-N-aminomethanimidothioate
CID 176900664
N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 609330
(Z)-3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 54704246
N-[(Z)-1-amino-3-[3-(trifluoromethyl)anilino]prop-2-enylidene]-2-phenylacetamide
CID 142372061
benzyl 2-[3-(trifluoromethyl)phenyl]ethanimidothioate
CID 110191512
N'-methyl-3-(trifluoromethyl)benzenecarboximidamide
CID 63181749
1-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]tetrasulfanyl]benzene
CID 54043851
1-(3-methoxyphenyl)-N-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylprop-2-en-1-imine
CID 91443377
2-[2-chloro-5-(trifluoromethyl)phenyl]ethanimidamide
CID 91755508

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] (Z)-4-amino-4-(benzenecarboximidoylimino)but-2-enimidothioate?
The IUPAC name of [3-(trifluoromethyl)phenyl] (Z)-4-amino-4-(benzenecarboximidoylimino)but-2-enimidothioate (CID 126658454) is [3-(trifluoromethyl)phenyl] (Z)-4-amino-4-(benzenecarboximidoylimino)but-2-enimidothioate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] (Z)-4-amino-4-(benzenecarboximidoylimino)but-2-enimidothioate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] (Z)-4-amino-4-(benzenecarboximidoylimino)but-2-enimidothioate is [H]/N=C(/C=C\C(N)=N\C(=N\[H])c1ccccc1)Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] (Z)-4-amino-4-(benzenecarboximidoylimino)but-2-enimidothioate?
The InChIKey is JJRCESNLFUFTIW-LBXFQIKCSA-N. The full InChI is InChI=1S/C18H15F3N4S/c19-18(20,21)13-7-4-8-14(11-13)26-16(23)10-9-15(22)25-17(24)12-5-2-1-3-6-12/h1-11,23H,(H3,22,24,25)/b10-9-,23-16-.
What are the key properties of [3-(trifluoromethyl)phenyl] (Z)-4-amino-4-(benzenecarboximidoylimino)but-2-enimidothioate?
[3-(trifluoromethyl)phenyl] (Z)-4-amino-4-(benzenecarboximidoylimino)but-2-enimidothioate has a molecular weight of 376.41 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] (Z)-4-amino-4-(benzenecarboximidoylimino)but-2-enimidothioate is sourced from PubChem (CID 126658454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).