methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate

C9H6BrFN4O2S — CID 169364466

IUPACmethyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1c(Br)ccc(F)c1[N+](=O)[O-])NC#N
InChIInChI=1S/C9H6BrFN4O2S/c1-18-9(13-4-12)14-7-5(10)2-3-6(11)8(7)15(16)17/h2-3H,1H3,(H,13,14)
InChIKeySZEOBJCGUWTKSJ-UHFFFAOYSA-N
MW333.14 g/mol
LogP2.92
Rot. Bonds2

About methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate

methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate (PubChem CID 169364466) has the molecular formula C9H6BrFN4O2S and a molecular weight of 333.14 g/mol. Its IUPAC name is methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate
PubChem CID169364466
Molecular FormulaC9H6BrFN4O2S
Molecular Weight333.14 g/mol
Exact Mass331.94
IUPAC Namemethyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1c(Br)ccc(F)c1[N+](=O)[O-])NC#N
InChIInChI=1S/C9H6BrFN4O2S/c1-18-9(13-4-12)14-7-5(10)2-3-6(11)8(7)15(16)17/h2-3H,1H3,(H,13,14)
InChIKeySZEOBJCGUWTKSJ-UHFFFAOYSA-N
XLogP2.92
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

methyl N'-(6-bromo-2,3-dimethyl-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169363341
methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate
CID 169363622
methyl N'-(5-chloro-2-nitrophenyl)-N-cyanocarbamimidothioate
CID 169364677
methyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate
CID 169360901
methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate
CID 169363862
1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene
CID 169355686
methyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate
CID 169361332
methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
CID 169360136
methyl N-cyano-N'-(2-iodo-6-methyl-4-nitrophenyl)carbamimidothioate
CID 169361866
methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate
CID 169361936
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-methyl-5-nitrobenzoic acid
CID 169364527
methyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate
CID 169360510

Frequently Asked Questions

What is the IUPAC name of methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate (CID 169364466) is methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1c(Br)ccc(F)c1[N+](=O)[O-])NC#N.
What is the InChIKey of methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate?
The InChIKey is SZEOBJCGUWTKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN4O2S/c1-18-9(13-4-12)14-7-5(10)2-3-6(11)8(7)15(16)17/h2-3H,1H3,(H,13,14).
What are the key properties of methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate?
methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate has a molecular weight of 333.14 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(6-bromo-3-fluoro-2-nitrophenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169364466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).