methyl N'-(2-bromo-6-chloro-4-fluorophenyl)-N-cyanocarbamimidothioate

C9H6BrClFN3S — CID 107612166

IUPACmethyl N'-(2-bromo-6-chloro-4-fluorophenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1c(Cl)cc(F)cc1Br)NC#N
InChIInChI=1S/C9H6BrClFN3S/c1-16-9(14-4-13)15-8-6(10)2-5(12)3-7(8)11/h2-3H,1H3,(H,14,15)
InChIKeyZBILAJXFUXJKKO-UHFFFAOYSA-N
MW322.59 g/mol
LogP3.66
Rot. Bonds1

About methyl N'-(2-bromo-6-chloro-4-fluorophenyl)-N-cyanocarbamimidothioate

methyl N'-(2-bromo-6-chloro-4-fluorophenyl)-N-cyanocarbamimidothioate (PubChem CID 107612166) has the molecular formula C9H6BrClFN3S and a molecular weight of 322.59 g/mol. Its IUPAC name is methyl N'-(2-bromo-6-chloro-4-fluorophenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2-bromo-6-chloro-4-fluorophenyl)-N-cyanocarbamimidothioate
PubChem CID107612166
Molecular FormulaC9H6BrClFN3S
Molecular Weight322.59 g/mol
Exact Mass320.91
IUPAC Namemethyl N'-(2-bromo-6-chloro-4-fluorophenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1c(Cl)cc(F)cc1Br)NC#N
InChIInChI=1S/C9H6BrClFN3S/c1-16-9(14-4-13)15-8-6(10)2-5(12)3-7(8)11/h2-3H,1H3,(H,14,15)
InChIKeyZBILAJXFUXJKKO-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-Bromo-2-chloro-6-fluorophenyl)-1-(diaminomethylidene)guanidine
CID 20377837
1-(2-Bromo-4-chloro-6-fluorophenyl)guanidine
CID 20434635
2-(4-Bromo-2-chloro-6-fluorophenyl)guanidine
CID 21516584
2-(2-Bromo-6-chloro-4-fluorophenyl)guanidine
CID 54228737
methyl N'-(4-bromo-3-chloro-5-fluorophenyl)-N-cyanocarbamimidothioate
CID 117877215
[N'-(2-bromo-6-chloro-4-fluorophenyl)carbamimidoyl]urea
CID 136121173
methyl N'-(2-chloro-4-fluorophenyl)-N-cyanocarbamimidothioate
CID 80489630
methyl N'-(2-bromo-4,6-difluorophenyl)-N-cyanocarbamimidothioate
CID 80489764
methyl N'-(2-bromo-4-fluorophenyl)-N-cyanocarbamimidothioate
CID 80489845
methyl N-cyano-N'-(2,6-dichloro-4-fluorophenyl)carbamimidothioate
CID 83077968
methyl N'-(2-chloro-4,6-difluorophenyl)-N-cyanocarbamimidothioate
CID 83088197
N-(2-bromo-6-chloro-4-fluorophenyl)-4-ethyl-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 106166837

Frequently Asked Questions

What is the IUPAC name of methyl N'-(2-bromo-6-chloro-4-fluorophenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(2-bromo-6-chloro-4-fluorophenyl)-N-cyanocarbamimidothioate (CID 107612166) is methyl N'-(2-bromo-6-chloro-4-fluorophenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(2-bromo-6-chloro-4-fluorophenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(2-bromo-6-chloro-4-fluorophenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1c(Cl)cc(F)cc1Br)NC#N.
What is the InChIKey of methyl N'-(2-bromo-6-chloro-4-fluorophenyl)-N-cyanocarbamimidothioate?
The InChIKey is ZBILAJXFUXJKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClFN3S/c1-16-9(14-4-13)15-8-6(10)2-5(12)3-7(8)11/h2-3H,1H3,(H,14,15).
What are the key properties of methyl N'-(2-bromo-6-chloro-4-fluorophenyl)-N-cyanocarbamimidothioate?
methyl N'-(2-bromo-6-chloro-4-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'-(2-bromo-6-chloro-4-fluorophenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 107612166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).