methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate

C9H6BrClFN3S — CID 169360222

IUPACmethyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(Br)c(Cl)c1F)NC#N
InChIInChI=1S/C9H6BrClFN3S/c1-16-9(14-4-13)15-6-3-2-5(10)7(11)8(6)12/h2-3H,1H3,(H,14,15)
InChIKeyVMNSLJRCWMMXCQ-UHFFFAOYSA-N
MW322.59 g/mol
LogP3.66
Rot. Bonds1

About methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate

methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate (PubChem CID 169360222) has the molecular formula C9H6BrClFN3S and a molecular weight of 322.59 g/mol. Its IUPAC name is methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate
PubChem CID169360222
Molecular FormulaC9H6BrClFN3S
Molecular Weight322.59 g/mol
Exact Mass320.91
IUPAC Namemethyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(Br)c(Cl)c1F)NC#N
InChIInChI=1S/C9H6BrClFN3S/c1-16-9(14-4-13)15-6-3-2-5(10)7(11)8(6)12/h2-3H,1H3,(H,14,15)
InChIKeyVMNSLJRCWMMXCQ-UHFFFAOYSA-N
XLogP3.66
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 53.66
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': 'halogenated_ring_2', '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'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate (CID 169360222) is methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(Br)c(Cl)c1F)NC#N.
What is the InChIKey of methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate?
The InChIKey is VMNSLJRCWMMXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClFN3S/c1-16-9(14-4-13)15-6-3-2-5(10)7(11)8(6)12/h2-3H,1H3,(H,14,15).
What are the key properties of methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate?
methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate has a molecular weight of 322.59 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169360222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).