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

C16H11BrFN3OS — CID 169363899

IUPACmethyl N'-[4-bromo-2-(4-fluorobenzoyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(Br)cc1C(=O)c1ccc(F)cc1)NC#N
InChIInChI=1S/C16H11BrFN3OS/c1-23-16(20-9-19)21-14-7-4-11(17)8-13(14)15(22)10-2-5-12(18)6-3-10/h2-8H,1H3,(H,20,21)
InChIKeyZAVCBRYYKACLKM-UHFFFAOYSA-N
MW392.25 g/mol
LogP4.24
Rot. Bonds3

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

methyl N'-[4-bromo-2-(4-fluorobenzoyl)phenyl]-N-cyanocarbamimidothioate (PubChem CID 169363899) has the molecular formula C16H11BrFN3OS and a molecular weight of 392.25 g/mol. Its IUPAC name is methyl N'-[4-bromo-2-(4-fluorobenzoyl)phenyl]-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[4-bromo-2-(4-fluorobenzoyl)phenyl]-N-cyanocarbamimidothioate
PubChem CID169363899
Molecular FormulaC16H11BrFN3OS
Molecular Weight392.25 g/mol
Exact Mass390.98
IUPAC Namemethyl N'-[4-bromo-2-(4-fluorobenzoyl)phenyl]-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(Br)cc1C(=O)c1ccc(F)cc1)NC#N
InChIInChI=1S/C16H11BrFN3OS/c1-23-16(20-9-19)21-14-7-4-11(17)8-13(14)15(22)10-2-5-12(18)6-3-10/h2-8H,1H3,(H,20,21)
InChIKeyZAVCBRYYKACLKM-UHFFFAOYSA-N
XLogP4.24
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 54.24
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'-(5-acetyl-2-bromophenyl)-N-cyanocarbamimidothioate
CID 169364492
[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid
CID 169363934
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4,5-difluorobenzoic acid
CID 169360263
methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364626
methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate
CID 169360222
methyl N-cyano-N'-(4-cyano-2,5-difluorophenyl)carbamimidothioate
CID 169360491
4-bromo-2-(4-fluorobenzoyl)benzoic acid
CID 22175464
methyl N'-(6-bromo-2-chloro-3,4-difluorophenyl)-N-cyanocarbamimidothioate
CID 169360901
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid
CID 169363895
methyl N-cyano-N'-[2-(phenylcarbamoyl)phenyl]carbamimidothioate
CID 169364868
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-fluoro-5-methylbenzoate
CID 169363923

Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-bromo-2-(4-fluorobenzoyl)phenyl]-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-[4-bromo-2-(4-fluorobenzoyl)phenyl]-N-cyanocarbamimidothioate (CID 169363899) is methyl N'-[4-bromo-2-(4-fluorobenzoyl)phenyl]-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-[4-bromo-2-(4-fluorobenzoyl)phenyl]-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-[4-bromo-2-(4-fluorobenzoyl)phenyl]-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(Br)cc1C(=O)c1ccc(F)cc1)NC#N.
What is the InChIKey of methyl N'-[4-bromo-2-(4-fluorobenzoyl)phenyl]-N-cyanocarbamimidothioate?
The InChIKey is ZAVCBRYYKACLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFN3OS/c1-23-16(20-9-19)21-14-7-4-11(17)8-13(14)15(22)10-2-5-12(18)6-3-10/h2-8H,1H3,(H,20,21).
What are the key properties of methyl N'-[4-bromo-2-(4-fluorobenzoyl)phenyl]-N-cyanocarbamimidothioate?
methyl N'-[4-bromo-2-(4-fluorobenzoyl)phenyl]-N-cyanocarbamimidothioate has a molecular weight of 392.25 g/mol, XLogP of 4.24, 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-(4-fluorobenzoyl)phenyl]-N-cyanocarbamimidothioate is sourced from PubChem (CID 169363899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).