benzyl N'-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]carbamimidothioate

C18H16FN5S — CID 168611289

IUPACbenzyl N'-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(F)ccc1-n1cccn1)SCc1ccccc1
InChIInChI=1S/C18H16FN5S/c19-16-7-8-17(24-10-4-9-22-24)15(11-16)12-21-23-18(20)25-13-14-5-2-1-3-6-14/h1-12H,13H2,(H2,20,23)
InChIKeyDWPFRRZCRDWRMV-UHFFFAOYSA-N
MW353.43 g/mol
LogP3.59
Rot. Bonds5

About benzyl N'-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]carbamimidothioate (PubChem CID 168611289) has the molecular formula C18H16FN5S and a molecular weight of 353.43 g/mol. Its IUPAC name is benzyl N'-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]carbamimidothioate
PubChem CID168611289
Molecular FormulaC18H16FN5S
Molecular Weight353.43 g/mol
Exact Mass353.11
IUPAC Namebenzyl N'-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(F)ccc1-n1cccn1)SCc1ccccc1
InChIInChI=1S/C18H16FN5S/c19-16-7-8-17(24-10-4-9-22-24)15(11-16)12-21-23-18(20)25-13-14-5-2-1-3-6-14/h1-12H,13H2,(H2,20,23)
InChIKeyDWPFRRZCRDWRMV-UHFFFAOYSA-N
XLogP3.59
TPSA68.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N'-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]carbamimidothioate (CID 168611289) is benzyl N'-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1cc(F)ccc1-n1cccn1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]carbamimidothioate?
The InChIKey is DWPFRRZCRDWRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5S/c19-16-7-8-17(24-10-4-9-22-24)15(11-16)12-21-23-18(20)25-13-14-5-2-1-3-6-14/h1-12H,13H2,(H2,20,23).
What are the key properties of benzyl N'-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]carbamimidothioate has a molecular weight of 353.43 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).