methyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate

C11H9BrF3N3OS — CID 169363723

IUPACmethyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1c(C)cc(OC(F)(F)F)cc1Br)NC#N
InChIInChI=1S/C11H9BrF3N3OS/c1-6-3-7(19-11(13,14)15)4-8(12)9(6)18-10(20-2)17-5-16/h3-4H,1-2H3,(H,17,18)
InChIKeyNPAKRDZQUAOFBI-UHFFFAOYSA-N
MW368.18 g/mol
LogP4.08
Rot. Bonds2

About methyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate

methyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169363723) has the molecular formula C11H9BrF3N3OS and a molecular weight of 368.18 g/mol. Its IUPAC name is methyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
PubChem CID169363723
Molecular FormulaC11H9BrF3N3OS
Molecular Weight368.18 g/mol
Exact Mass366.96
IUPAC Namemethyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1c(C)cc(OC(F)(F)F)cc1Br)NC#N
InChIInChI=1S/C11H9BrF3N3OS/c1-6-3-7(19-11(13,14)15)4-8(12)9(6)18-10(20-2)17-5-16/h3-4H,1-2H3,(H,17,18)
InChIKeyNPAKRDZQUAOFBI-UHFFFAOYSA-N
XLogP4.08
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 54.08
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

3-bromo-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-methylbenzoic acid
CID 169361500
methyl N'-(2-bromo-6-methoxy-4-methylphenyl)-N-cyanocarbamimidothioate
CID 169363373
methyl N'-(3-bromo-2,4,6-trimethylphenyl)-N-cyanocarbamimidothioate
CID 169360620
methyl N-cyano-N'-[2-methoxy-4-(trifluoromethoxy)phenyl]carbamimidothioate
CID 169361604
methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169360499
methyl N'-[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169364087
methyl N-cyano-N'-[2,4-dibromo-6-fluoro-3-(trifluoromethyl)phenyl]carbamimidothioate
CID 169361332
methyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate
CID 169360901
methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate
CID 169363360
methyl N'-(6-bromo-2,3-dimethyl-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169363341
methyl N-cyano-N'-(2-methoxy-6-methylphenyl)carbamimidothioate
CID 169360361
methyl N-cyano-N'-(2,6-difluoro-4-hydroxyphenyl)carbamimidothioate
CID 169363862

Frequently Asked Questions

What is the IUPAC name of methyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate (CID 169363723) is methyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1c(C)cc(OC(F)(F)F)cc1Br)NC#N.
What is the InChIKey of methyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is NPAKRDZQUAOFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3N3OS/c1-6-3-7(19-11(13,14)15)4-8(12)9(6)18-10(20-2)17-5-16/h3-4H,1-2H3,(H,17,18).
What are the key properties of methyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[2-bromo-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 368.18 g/mol, XLogP of 4.08, 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-6-methyl-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169363723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).