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

C10H10FN3S2 — CID 169362176

IUPACmethyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(F)c(C)cc1S)NC#N
InChIInChI=1S/C10H10FN3S2/c1-6-3-9(15)8(4-7(6)11)14-10(16-2)13-5-12/h3-4,15H,1-2H3,(H,13,14)
InChIKeyRYOKSTNHIWHSPD-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.84
Rot. Bonds1

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

methyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate (PubChem CID 169362176) has the molecular formula C10H10FN3S2 and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate
PubChem CID169362176
Molecular FormulaC10H10FN3S2
Molecular Weight255.34 g/mol
Exact Mass255.03
IUPAC Namemethyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate
SMILESCS/C(=N\c1cc(F)c(C)cc1S)NC#N
InChIInChI=1S/C10H10FN3S2/c1-6-3-9(15)8(4-7(6)11)14-10(16-2)13-5-12/h3-4,15H,1-2H3,(H,13,14)
InChIKeyRYOKSTNHIWHSPD-UHFFFAOYSA-N
XLogP2.84
TPSA48.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate (CID 169362176) is methyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate is CS/C(=N\c1cc(F)c(C)cc1S)NC#N.
What is the InChIKey of methyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate?
The InChIKey is RYOKSTNHIWHSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3S2/c1-6-3-9(15)8(4-7(6)11)14-10(16-2)13-5-12/h3-4,15H,1-2H3,(H,13,14).
What are the key properties of methyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate?
methyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate has a molecular weight of 255.34 g/mol, XLogP of 2.84, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate is sourced from PubChem (CID 169362176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).