methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate

C9H7F2N3OS — CID 169363862

IUPACmethyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate
SMILESCS/C(=N\c1c(F)cc(O)cc1F)NC#N
InChIInChI=1S/C9H7F2N3OS/c1-16-9(13-4-12)14-8-6(10)2-5(15)3-7(8)11/h2-3,15H,1H3,(H,13,14)
InChIKeyDTJNHQCFLSJRML-UHFFFAOYSA-N
MW243.24 g/mol
LogP2.09
Rot. Bonds1

About methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate

methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate (PubChem CID 169363862) has the molecular formula C9H7F2N3OS and a molecular weight of 243.24 g/mol. Its IUPAC name is methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate
PubChem CID169363862
Molecular FormulaC9H7F2N3OS
Molecular Weight243.24 g/mol
Exact Mass243.03
IUPAC Namemethyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate
SMILESCS/C(=N\c1c(F)cc(O)cc1F)NC#N
InChIInChI=1S/C9H7F2N3OS/c1-16-9(13-4-12)14-8-6(10)2-5(15)3-7(8)11/h2-3,15H,1H3,(H,13,14)
InChIKeyDTJNHQCFLSJRML-UHFFFAOYSA-N
XLogP2.09
TPSA68.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 52.09
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'}

Analyze methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate with MolForge

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Related Compounds

methyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate
CID 169361332
methyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate
CID 169360901
methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate
CID 169360491
methyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate
CID 169360695
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-(5-fluoro-4-methyl-2-sulfanylphenyl)carbamimidothioate
CID 169362176
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate
CID 169360620
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N-cyano-N'-(4-cyano-5-fluoro-2-iodophenyl)carbamimidothioate
CID 169362833
methyl N-cyano-N'-(2,4-dichloro-6-iodophenyl)carbamimidothioate
CID 169360270
methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364466

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate (CID 169363862) is methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate is CS/C(=N\c1c(F)cc(O)cc1F)NC#N.
What is the InChIKey of methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate?
The InChIKey is DTJNHQCFLSJRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N3OS/c1-16-9(13-4-12)14-8-6(10)2-5(15)3-7(8)11/h2-3,15H,1H3,(H,13,14).
What are the key properties of methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate?
methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate has a molecular weight of 243.24 g/mol, XLogP of 2.09, 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'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate is sourced from PubChem (CID 169363862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).