methyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate

C11H12BrN3OS — CID 169363373

IUPACmethyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate
SMILESCOc1cc(C)cc(Br)c1/N=C(/NC#N)SC
InChIInChI=1S/C11H12BrN3OS/c1-7-4-8(12)10(9(5-7)16-2)15-11(17-3)14-6-13/h4-5H,1-3H3,(H,14,15)
InChIKeyXVHKSCVKJPDLLR-UHFFFAOYSA-N
MW314.21 g/mol
LogP3.19
Rot. Bonds2

About methyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate

methyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate (PubChem CID 169363373) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is methyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate
PubChem CID169363373
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Namemethyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate
SMILESCOc1cc(C)cc(Br)c1/N=C(/NC#N)SC
InChIInChI=1S/C11H12BrN3OS/c1-7-4-8(12)10(9(5-7)16-2)15-11(17-3)14-6-13/h4-5H,1-3H3,(H,14,15)
InChIKeyXVHKSCVKJPDLLR-UHFFFAOYSA-N
XLogP3.19
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.19
H-Bond Donors ≤ 51
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'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate (CID 169363373) is methyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate is COc1cc(C)cc(Br)c1/N=C(/NC#N)SC.
What is the InChIKey of methyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate?
The InChIKey is XVHKSCVKJPDLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-7-4-8(12)10(9(5-7)16-2)15-11(17-3)14-6-13/h4-5H,1-3H3,(H,14,15).
What are the key properties of methyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate?
methyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate has a molecular weight of 314.21 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169363373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).