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

C15H11F2N3S — CID 4563615

IUPAC(3-fluorophenyl)methyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate
SMILESN#CN/C(=N/c1cccc(F)c1)SCc1cccc(F)c1
InChIInChI=1S/C15H11F2N3S/c16-12-4-1-3-11(7-12)9-21-15(19-10-18)20-14-6-2-5-13(17)8-14/h1-8H,9H2,(H,19,20)
InChIKeyUMJADEHZELTLFJ-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.96
Rot. Bonds3

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

(3-fluorophenyl)methyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate (PubChem CID 4563615) has the molecular formula C15H11F2N3S and a molecular weight of 303.34 g/mol. Its IUPAC name is (3-fluorophenyl)methyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate
PubChem CID4563615
Molecular FormulaC15H11F2N3S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name(3-fluorophenyl)methyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate
SMILESN#CN/C(=N/c1cccc(F)c1)SCc1cccc(F)c1
InChIInChI=1S/C15H11F2N3S/c16-12-4-1-3-11(7-12)9-21-15(19-10-18)20-14-6-2-5-13(17)8-14/h1-8H,9H2,(H,19,20)
InChIKeyUMJADEHZELTLFJ-UHFFFAOYSA-N
XLogP3.96
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.96
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 (3-fluorophenyl)methyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate?
The IUPAC name of (3-fluorophenyl)methyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate (CID 4563615) is (3-fluorophenyl)methyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate.
What is the SMILES notation for (3-fluorophenyl)methyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate?
The canonical SMILES for (3-fluorophenyl)methyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate is N#CN/C(=N/c1cccc(F)c1)SCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate?
The InChIKey is UMJADEHZELTLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3S/c16-12-4-1-3-11(7-12)9-21-15(19-10-18)20-14-6-2-5-13(17)8-14/h1-8H,9H2,(H,19,20).
What are the key properties of (3-fluorophenyl)methyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate?
(3-fluorophenyl)methyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate has a molecular weight of 303.34 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate is sourced from PubChem (CID 4563615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).