methyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate

C11H12BrN3O2S2 — CID 169360510

IUPACmethyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate
SMILESCCS(=O)(=O)c1ccc(Br)c(/N=C(/NC#N)SC)c1
InChIInChI=1S/C11H12BrN3O2S2/c1-3-19(16,17)8-4-5-9(12)10(6-8)15-11(18-2)14-7-13/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyAUMPKKRPDMAGGQ-UHFFFAOYSA-N
MW362.27 g/mol
LogP2.66
Rot. Bonds3

About methyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate

methyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate (PubChem CID 169360510) has the molecular formula C11H12BrN3O2S2 and a molecular weight of 362.27 g/mol. Its IUPAC name is methyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate
PubChem CID169360510
Molecular FormulaC11H12BrN3O2S2
Molecular Weight362.27 g/mol
Exact Mass360.96
IUPAC Namemethyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate
SMILESCCS(=O)(=O)c1ccc(Br)c(/N=C(/NC#N)SC)c1
InChIInChI=1S/C11H12BrN3O2S2/c1-3-19(16,17)8-4-5-9(12)10(6-8)15-11(18-2)14-7-13/h4-6H,3H2,1-2H3,(H,14,15)
InChIKeyAUMPKKRPDMAGGQ-UHFFFAOYSA-N
XLogP2.66
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 52.66
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'}

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Related Compounds

methyl N'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate
CID 169364492
methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate
CID 169361936
methyl N-cyano-N'-(2,5-dibromo-4-nitrophenyl)carbamimidothioate
CID 169363622
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
tert-butyl N-[4-bromo-3-[[(cyanoamino)-methylsulfanylmethylidene]amino]phenyl]carbamate
CID 169364084
methyl N-cyano-N'-(2,4-dibromo-5-methoxyphenyl)carbamimidothioate
CID 103414201
methyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate
CID 169360893
methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate
CID 169363724
methyl N-cyano-N'-(4-ethoxy-2-nitrophenyl)carbamimidothioate
CID 169363340
methyl 2-bromo-5-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoate
CID 169360643
3-bromo-6-chloro-2-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzoic acid
CID 169363605
methyl N'-(8-bromoisoquinolin-5-yl)-N-cyanocarbamimidothioate
CID 169363919

Frequently Asked Questions

What is the IUPAC name of methyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate (CID 169360510) is methyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate is CCS(=O)(=O)c1ccc(Br)c(/N=C(/NC#N)SC)c1.
What is the InChIKey of methyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate?
The InChIKey is AUMPKKRPDMAGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2S2/c1-3-19(16,17)8-4-5-9(12)10(6-8)15-11(18-2)14-7-13/h4-6H,3H2,1-2H3,(H,14,15).
What are the key properties of methyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate?
methyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate has a molecular weight of 362.27 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2-bromo-5-ethylsulfonylphenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169360510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).