methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate

C10H9BrClN3OS — CID 169363724

IUPACmethyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate
SMILESCOc1cc(Br)c(/N=C(/NC#N)SC)cc1Cl
InChIInChI=1S/C10H9BrClN3OS/c1-16-9-3-6(11)8(4-7(9)12)15-10(17-2)14-5-13/h3-4H,1-2H3,(H,14,15)
InChIKeyRXJGNZCVTCCEKM-UHFFFAOYSA-N
MW334.63 g/mol
LogP3.53
Rot. Bonds2

About methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate

methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate (PubChem CID 169363724) has the molecular formula C10H9BrClN3OS and a molecular weight of 334.63 g/mol. Its IUPAC name is methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate
PubChem CID169363724
Molecular FormulaC10H9BrClN3OS
Molecular Weight334.63 g/mol
Exact Mass332.93
IUPAC Namemethyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate
SMILESCOc1cc(Br)c(/N=C(/NC#N)SC)cc1Cl
InChIInChI=1S/C10H9BrClN3OS/c1-16-9-3-6(11)8(4-7(9)12)15-10(17-2)14-5-13/h3-4H,1-2H3,(H,14,15)
InChIKeyRXJGNZCVTCCEKM-UHFFFAOYSA-N
XLogP3.53
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.63
LogP ≤ 53.53
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-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate (CID 169363724) is methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate is COc1cc(Br)c(/N=C(/NC#N)SC)cc1Cl.
What is the InChIKey of methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate?
The InChIKey is RXJGNZCVTCCEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN3OS/c1-16-9-3-6(11)8(4-7(9)12)15-10(17-2)14-5-13/h3-4H,1-2H3,(H,14,15).
What are the key properties of methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate?
methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate has a molecular weight of 334.63 g/mol, XLogP of 3.53, 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-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169363724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).