methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate

C10H8BrF2N3OS — CID 169361269

IUPACmethyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(Br)cc1OC(F)F)NC#N
InChIInChI=1S/C10H8BrF2N3OS/c1-18-10(15-5-14)16-7-3-2-6(11)4-8(7)17-9(12)13/h2-4,9H,1H3,(H,15,16)
InChIKeyIMCKOTDWZODLOF-UHFFFAOYSA-N
MW336.16 g/mol
LogP3.47
Rot. Bonds3

About methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate

methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169361269) has the molecular formula C10H8BrF2N3OS and a molecular weight of 336.16 g/mol. Its IUPAC name is methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate
PubChem CID169361269
Molecular FormulaC10H8BrF2N3OS
Molecular Weight336.16 g/mol
Exact Mass334.95
IUPAC Namemethyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(Br)cc1OC(F)F)NC#N
InChIInChI=1S/C10H8BrF2N3OS/c1-18-10(15-5-14)16-7-3-2-6(11)4-8(7)17-9(12)13/h2-4,9H,1H3,(H,15,16)
InChIKeyIMCKOTDWZODLOF-UHFFFAOYSA-N
XLogP3.47
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 53.47
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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Related Compounds

methyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate
CID 169364150
methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate
CID 169361604
methyl N'-[4-bromo-2-(4-fluorobenzoyl)phenyl]-N-cyanocarbamimidothioate
CID 169363899
methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate
CID 169362629
methyl N'-(2-bromo-5-chloro-4-methoxyphenyl)-N-cyanocarbamimidothioate
CID 169363724
methyl N-cyano-N'-(2,4-dibromo-3-methylphenyl)carbamimidothioate
CID 169361936
methyl N-cyano-N'-[4-(dimethoxymethyl)-2-fluorophenyl]carbamimidothioate
CID 169364758
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
N'-[4-bromo-2-(difluoromethoxy)phenyl]-2-chloroethanimidamide
CID 169366176
methyl N-cyano-N'-(3-fluoro-2,4-dimethoxyphenyl)carbamimidothioate
CID 169360531
methyl N'-(2-bromo-4-butylphenyl)-N-cyanocarbamimidothioate
CID 169360893
methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169360499

Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate (CID 169361269) is methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(Br)cc1OC(F)F)NC#N.
What is the InChIKey of methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is IMCKOTDWZODLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2N3OS/c1-18-10(15-5-14)16-7-3-2-6(11)4-8(7)17-9(12)13/h2-4,9H,1H3,(H,15,16).
What are the key properties of methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 336.16 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-bromo-2-(difluoromethoxy)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169361269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).