N-[amino-(4-fluorophenyl)methylidene]ethanethioamide

C9H9FN2S — CID 144541747

IUPACN-[amino-(4-fluorophenyl)methylidene]ethanethioamide
SMILESCC(=S)/N=C(\N)c1ccc(F)cc1
InChIInChI=1S/C9H9FN2S/c1-6(13)12-9(11)7-2-4-8(10)5-3-7/h2-5H,1H3,(H2,11,12,13)
InChIKeyZYAFJONIRWRHDM-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.88
Rot. Bonds1

About N-[amino-(4-fluorophenyl)methylidene]ethanethioamide

N-[amino-(4-fluorophenyl)methylidene]ethanethioamide (PubChem CID 144541747) has the molecular formula C9H9FN2S and a molecular weight of 196.25 g/mol. Its IUPAC name is N-[amino-(4-fluorophenyl)methylidene]ethanethioamide.

Molecular Properties

Compound NameN-[amino-(4-fluorophenyl)methylidene]ethanethioamide
PubChem CID144541747
Molecular FormulaC9H9FN2S
Molecular Weight196.25 g/mol
Exact Mass196.05
IUPAC NameN-[amino-(4-fluorophenyl)methylidene]ethanethioamide
SMILESCC(=S)/N=C(\N)c1ccc(F)cc1
InChIInChI=1S/C9H9FN2S/c1-6(13)12-9(11)7-2-4-8(10)5-3-7/h2-5H,1H3,(H2,11,12,13)
InChIKeyZYAFJONIRWRHDM-UHFFFAOYSA-N
XLogP1.88
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Phenyl-1,2,4-thiadiazole-5-thiol
CID 2795839
N'-Cyanobenzenecarboximidamide
CID 270782
5-(2-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 838365
4-Fluorobenzylguanidine
CID 2544654
5-(4-Fluorophenyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione
CID 838364
CID 450549
CID 450549
3-Fluoro-4-Methylbenzenecarboximidamide
CID 2737377
N-benzylbenzamidine
CID 200369
Guanidine, (o-fluorobenzyl)-
CID 12805
4-Fluorobenzamidine
CID 4295238
4-Fluorobenzamidine Hydrochloride
CID 12456160
Benzenecarboximidamide, 3-fluoro-4-methyl-, hydrochloride (1:1)
CID 16667439

Frequently Asked Questions

What is the IUPAC name of N-[amino-(4-fluorophenyl)methylidene]ethanethioamide?
The IUPAC name of N-[amino-(4-fluorophenyl)methylidene]ethanethioamide (CID 144541747) is N-[amino-(4-fluorophenyl)methylidene]ethanethioamide.
What is the SMILES notation for N-[amino-(4-fluorophenyl)methylidene]ethanethioamide?
The canonical SMILES for N-[amino-(4-fluorophenyl)methylidene]ethanethioamide is CC(=S)/N=C(\N)c1ccc(F)cc1.
What is the InChIKey of N-[amino-(4-fluorophenyl)methylidene]ethanethioamide?
The InChIKey is ZYAFJONIRWRHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2S/c1-6(13)12-9(11)7-2-4-8(10)5-3-7/h2-5H,1H3,(H2,11,12,13).
What are the key properties of N-[amino-(4-fluorophenyl)methylidene]ethanethioamide?
N-[amino-(4-fluorophenyl)methylidene]ethanethioamide has a molecular weight of 196.25 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(4-fluorophenyl)methylidene]ethanethioamide is sourced from PubChem (CID 144541747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).