benzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate

C15H12FN3S — CID 3727516

IUPACbenzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate
SMILESN#CN/C(=N/c1cccc(F)c1)SCc1ccccc1
InChIInChI=1S/C15H12FN3S/c16-13-7-4-8-14(9-13)19-15(18-11-17)20-10-12-5-2-1-3-6-12/h1-9H,10H2,(H,18,19)
InChIKeyBOHJXWIKYKVKNM-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.82
Rot. Bonds3

About benzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate

benzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate (PubChem CID 3727516) has the molecular formula C15H12FN3S and a molecular weight of 285.35 g/mol. Its IUPAC name is benzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate.

Molecular Properties

Compound Namebenzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate
PubChem CID3727516
Molecular FormulaC15H12FN3S
Molecular Weight285.35 g/mol
Exact Mass285.07
IUPAC Namebenzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate
SMILESN#CN/C(=N/c1cccc(F)c1)SCc1ccccc1
InChIInChI=1S/C15H12FN3S/c16-13-7-4-8-14(9-13)19-15(18-11-17)20-10-12-5-2-1-3-6-12/h1-9H,10H2,(H,18,19)
InChIKeyBOHJXWIKYKVKNM-UHFFFAOYSA-N
XLogP3.82
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate?
The IUPAC name of benzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate (CID 3727516) is benzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate.
What is the SMILES notation for benzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate?
The canonical SMILES for benzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate is N#CN/C(=N/c1cccc(F)c1)SCc1ccccc1.
What is the InChIKey of benzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate?
The InChIKey is BOHJXWIKYKVKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3S/c16-13-7-4-8-14(9-13)19-15(18-11-17)20-10-12-5-2-1-3-6-12/h1-9H,10H2,(H,18,19).
What are the key properties of benzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate?
benzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate has a molecular weight of 285.35 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate is sourced from PubChem (CID 3727516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).