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

C9H9N3OS — CID 12622372

IUPACmethyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
SMILESCS/C(=N\c1cccc(O)c1)NC#N
InChIInChI=1S/C9H9N3OS/c1-14-9(11-6-10)12-7-3-2-4-8(13)5-7/h2-5,13H,1H3,(H,11,12)
InChIKeySLYLMVWJGAUCDJ-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.81
Rot. Bonds1

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

methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate (PubChem CID 12622372) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
PubChem CID12622372
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Namemethyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
SMILESCS/C(=N\c1cccc(O)c1)NC#N
InChIInChI=1S/C9H9N3OS/c1-14-9(11-6-10)12-7-3-2-4-8(13)5-7/h2-5,13H,1H3,(H,11,12)
InChIKeySLYLMVWJGAUCDJ-UHFFFAOYSA-N
XLogP1.81
TPSA68.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.81
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate (CID 12622372) is methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate is CS/C(=N\c1cccc(O)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate?
The InChIKey is SLYLMVWJGAUCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-14-9(11-6-10)12-7-3-2-4-8(13)5-7/h2-5,13H,1H3,(H,11,12).
What are the key properties of methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate?
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate has a molecular weight of 207.26 g/mol, XLogP of 1.81, 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'-(3-hydroxyphenyl)carbamimidothioate is sourced from PubChem (CID 12622372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).