methyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate

C10H6FIN4S — CID 169362833

IUPACmethyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(F)c(C#N)cc1I)NC#N
InChIInChI=1S/C10H6FIN4S/c1-17-10(15-5-14)16-9-3-7(11)6(4-13)2-8(9)12/h2-3H,1H3,(H,15,16)
InChIKeyFEIKLSPOKVENEL-UHFFFAOYSA-N
MW360.16 g/mol
LogP2.72
Rot. Bonds1

About methyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate

methyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate (PubChem CID 169362833) has the molecular formula C10H6FIN4S and a molecular weight of 360.16 g/mol. Its IUPAC name is methyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate
PubChem CID169362833
Molecular FormulaC10H6FIN4S
Molecular Weight360.16 g/mol
Exact Mass359.93
IUPAC Namemethyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(F)c(C#N)cc1I)NC#N
InChIInChI=1S/C10H6FIN4S/c1-17-10(15-5-14)16-9-3-7(11)6(4-13)2-8(9)12/h2-3H,1H3,(H,15,16)
InChIKeyFEIKLSPOKVENEL-UHFFFAOYSA-N
XLogP2.72
TPSA71.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate (CID 169362833) is methyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate is CS/C(=N\c1cc(F)c(C#N)cc1I)NC#N.
What is the InChIKey of methyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate?
The InChIKey is FEIKLSPOKVENEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FIN4S/c1-17-10(15-5-14)16-9-3-7(11)6(4-13)2-8(9)12/h2-3H,1H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate?
methyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate has a molecular weight of 360.16 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate is sourced from PubChem (CID 169362833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).