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

C9H5BrClF2N3S — CID 169360901

IUPACmethyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1c(Br)cc(F)c(F)c1Cl)NC#N
InChIInChI=1S/C9H5BrClF2N3S/c1-17-9(15-3-14)16-8-4(10)2-5(12)7(13)6(8)11/h2H,1H3,(H,15,16)
InChIKeyOSJHKVFKSXFBPR-UHFFFAOYSA-N
MW340.58 g/mol
LogP3.80
Rot. Bonds1

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

methyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate (PubChem CID 169360901) has the molecular formula C9H5BrClF2N3S and a molecular weight of 340.58 g/mol. Its IUPAC name is methyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate
PubChem CID169360901
Molecular FormulaC9H5BrClF2N3S
Molecular Weight340.58 g/mol
Exact Mass338.90
IUPAC Namemethyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1c(Br)cc(F)c(F)c1Cl)NC#N
InChIInChI=1S/C9H5BrClF2N3S/c1-17-9(15-3-14)16-8-4(10)2-5(12)7(13)6(8)11/h2H,1H3,(H,15,16)
InChIKeyOSJHKVFKSXFBPR-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 ≤ 500340.58
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-Bromo-6-chloro-4-fluorophenyl)guanidine
CID 54228737
methyl N'-(4-bromo-3-chloro-5-fluorophenyl)-N-cyanocarbamimidothioate
CID 117877215
methyl N'-(2-bromo-4,6-difluorophenyl)-N-cyanocarbamimidothioate
CID 80489764
methyl N'-(2-chloro-4,6-difluorophenyl)-N-cyanocarbamimidothioate
CID 83088197
methyl N'-(2-bromo-6-fluorophenyl)-N-cyanocarbamimidothioate
CID 107600406
methyl N'-(2-bromo-6-chloro-4-fluorophenyl)-N-cyanocarbamimidothioate
CID 107612166
N-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 107614073
N-(2-bromo-6-chloro-4-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107614090
N'-(2-bromo-6-chloro-4-fluorophenyl)ethanimidamide
CID 107617103
2-(6-Bromo-2-chloro-3,4-difluorophenyl)-1-(diaminomethylidene)guanidine
CID 168602140
2-(2-Bromo-6-chloro-3,4-difluorophenyl)-1-(diaminomethylidene)guanidine
CID 168603134
2-(2-Bromo-4-chloro-3,6-difluorophenyl)-1-(diaminomethylidene)guanidine
CID 168603994

Frequently Asked Questions

What is the IUPAC name of methyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate (CID 169360901) is methyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1c(Br)cc(F)c(F)c1Cl)NC#N.
What is the InChIKey of methyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate?
The InChIKey is OSJHKVFKSXFBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF2N3S/c1-17-9(15-3-14)16-8-4(10)2-5(12)7(13)6(8)11/h2H,1H3,(H,15,16).
What are the key properties of methyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate?
methyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate has a molecular weight of 340.58 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'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169360901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).