methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate

C12H14BrN3S — CID 169360620

IUPACmethyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1c(C)cc(C)c(Br)c1C)NC#N
InChIInChI=1S/C12H14BrN3S/c1-7-5-8(2)11(9(3)10(7)13)16-12(17-4)15-6-14/h5H,1-4H3,(H,15,16)
InChIKeyGJRKEWKPPICDNP-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.80
Rot. Bonds1

About methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate

methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate (PubChem CID 169360620) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate
PubChem CID169360620
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Namemethyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1c(C)cc(C)c(Br)c1C)NC#N
InChIInChI=1S/C12H14BrN3S/c1-7-5-8(2)11(9(3)10(7)13)16-12(17-4)15-6-14/h5H,1-4H3,(H,15,16)
InChIKeyGJRKEWKPPICDNP-UHFFFAOYSA-N
XLogP3.80
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate (CID 169360620) is methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1c(C)cc(C)c(Br)c1C)NC#N.
What is the InChIKey of methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate?
The InChIKey is GJRKEWKPPICDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c1-7-5-8(2)11(9(3)10(7)13)16-12(17-4)15-6-14/h5H,1-4H3,(H,15,16).
What are the key properties of methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate?
methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate has a molecular weight of 312.24 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169360620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).