benzyl 2-[3-(trifluoromethyl)phenyl]ethanimidothioate

C16H14F3NS — CID 110191512

IUPACbenzyl 2-[3-(trifluoromethyl)phenyl]ethanimidothioate
SMILES[H]/N=C(/Cc1cccc(C(F)(F)F)c1)SCc1ccccc1
InChIInChI=1S/C16H14F3NS/c17-16(18,19)14-8-4-7-13(9-14)10-15(20)21-11-12-5-2-1-3-6-12/h1-9,20H,10-11H2/b20-15-
InChIKeyPKMBUINAODZRIC-HKWRFOASSA-N
MW309.36 g/mol
LogP5.16
Rot. Bonds4

About benzyl 2-[3-(trifluoromethyl)phenyl]ethanimidothioate

benzyl 2-[3-(trifluoromethyl)phenyl]ethanimidothioate (PubChem CID 110191512) has the molecular formula C16H14F3NS and a molecular weight of 309.36 g/mol. Its IUPAC name is benzyl 2-[3-(trifluoromethyl)phenyl]ethanimidothioate.

Molecular Properties

Compound Namebenzyl 2-[3-(trifluoromethyl)phenyl]ethanimidothioate
PubChem CID110191512
Molecular FormulaC16H14F3NS
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Namebenzyl 2-[3-(trifluoromethyl)phenyl]ethanimidothioate
SMILES[H]/N=C(/Cc1cccc(C(F)(F)F)c1)SCc1ccccc1
InChIInChI=1S/C16H14F3NS/c17-16(18,19)14-8-4-7-13(9-14)10-15(20)21-11-12-5-2-1-3-6-12/h1-9,20H,10-11H2/b20-15-
InChIKeyPKMBUINAODZRIC-HKWRFOASSA-N
XLogP5.16
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.36
LogP ≤ 55.16
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-[2-[3-(trifluoromethyl)phenyl]ethanethioyl]sulfanylacetic acid
CID 54436497
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
N'-amino-2-[3-(trifluoromethyl)phenyl]ethanimidamide
CID 77077245
ethyl 4,4,4-trifluoro-3-oxo-2-[2-[3-(trifluoromethyl)phenyl]ethanimidoyl]butanoate
CID 123777006
1-amino-1-phenyl-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 116551173
N-(4-anilinophenyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 161345978
3-[3-(trifluoromethyl)phenyl]prop-1-en-1-ol
CID 67931210
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]benzoic acid
CID 15574688
1-(2-bromophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62829314

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(trifluoromethyl)phenyl]ethanimidothioate?
The IUPAC name of benzyl 2-[3-(trifluoromethyl)phenyl]ethanimidothioate (CID 110191512) is benzyl 2-[3-(trifluoromethyl)phenyl]ethanimidothioate.
What is the SMILES notation for benzyl 2-[3-(trifluoromethyl)phenyl]ethanimidothioate?
The canonical SMILES for benzyl 2-[3-(trifluoromethyl)phenyl]ethanimidothioate is [H]/N=C(/Cc1cccc(C(F)(F)F)c1)SCc1ccccc1.
What is the InChIKey of benzyl 2-[3-(trifluoromethyl)phenyl]ethanimidothioate?
The InChIKey is PKMBUINAODZRIC-HKWRFOASSA-N. The full InChI is InChI=1S/C16H14F3NS/c17-16(18,19)14-8-4-7-13(9-14)10-15(20)21-11-12-5-2-1-3-6-12/h1-9,20H,10-11H2/b20-15-.
What are the key properties of benzyl 2-[3-(trifluoromethyl)phenyl]ethanimidothioate?
benzyl 2-[3-(trifluoromethyl)phenyl]ethanimidothioate has a molecular weight of 309.36 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(trifluoromethyl)phenyl]ethanimidothioate is sourced from PubChem (CID 110191512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).