N-[bis(methylsulfanyl)methylidene]-4-bromo-2-fluorobenzamide;4-bromo-2-fluorobenzamide

C17H14Br2F2N2O2S2 — CID 159160717

IUPACN-[bis(methylsulfanyl)methylidene]-4-bromo-2-fluorobenzamide;4-bromo-2-fluorobenzamide
SMILESCSC(=NC(=O)c1ccc(Br)cc1F)SC.NC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C10H9BrFNOS2.C7H5BrFNO/c1-15-10(16-2)13-9(14)7-4-3-6(11)5-8(7)12;8-4-1-2-5(7(10)11)6(9)3-4/h3-5H,1-2H3;1-3H,(H2,10,11)
InChIKeyKKLIBODCNZFOJQ-UHFFFAOYSA-N
MW540.25 g/mol
LogP5.50
Rot. Bonds2

About N-[bis(methylsulfanyl)methylidene]-4-bromo-2-fluorobenzamide;4-bromo-2-fluorobenzamide

N-[bis(methylsulfanyl)methylidene]-4-bromo-2-fluorobenzamide;4-bromo-2-fluorobenzamide (PubChem CID 159160717) has the molecular formula C17H14Br2F2N2O2S2 and a molecular weight of 540.25 g/mol. Its IUPAC name is N-[bis(methylsulfanyl)methylidene]-4-bromo-2-fluorobenzamide;4-bromo-2-fluorobenzamide.

Molecular Properties

Compound NameN-[bis(methylsulfanyl)methylidene]-4-bromo-2-fluorobenzamide;4-bromo-2-fluorobenzamide
PubChem CID159160717
Molecular FormulaC17H14Br2F2N2O2S2
Molecular Weight540.25 g/mol
Exact Mass537.88
IUPAC NameN-[bis(methylsulfanyl)methylidene]-4-bromo-2-fluorobenzamide;4-bromo-2-fluorobenzamide
SMILESCSC(=NC(=O)c1ccc(Br)cc1F)SC.NC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C10H9BrFNOS2.C7H5BrFNO/c1-15-10(16-2)13-9(14)7-4-3-6(11)5-8(7)12;8-4-1-2-5(7(10)11)6(9)3-4/h3-5H,1-2H3;1-3H,(H2,10,11)
InChIKeyKKLIBODCNZFOJQ-UHFFFAOYSA-N
XLogP5.50
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.25
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[bis(methylsulfanyl)methylidene]-4-bromobenzamide;4-bromobenzamide
CID 158530203
4-bromo-2-methylsulfanylbenzamide
CID 154647138
N'-amino-4-bromo-2-fluorobenzenecarboximidamide
CID 61361560
4-bromo-N-[4-(carbamoylamino)phenyl]-2-fluorobenzamide
CID 33154064
2-bromo-1-(4-bromo-2-fluorophenyl)-2,2-difluoroethanone
CID 130137043
4-bromo-N-(4-carbamothioylphenyl)-2-fluorobenzamide
CID 28539669
1-(4-bromo-2-fluorophenyl)-2,2-difluoropropan-1-one
CID 148880045
2,4-difluorobenzamide;dihydrochloride
CID 22032026
4-bromo-N-(3-carbamothioylpentan-3-yl)-2-fluorobenzamide
CID 61121380
N-(4-aminophenyl)-4-bromo-N-ethyl-2-fluorobenzamide
CID 63230469
2-[(4-bromo-2-fluorobenzoyl)amino]ethyl carbamate
CID 83204466
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240

Frequently Asked Questions

What is the IUPAC name of N-[bis(methylsulfanyl)methylidene]-4-bromo-2-fluorobenzamide;4-bromo-2-fluorobenzamide?
The IUPAC name of N-[bis(methylsulfanyl)methylidene]-4-bromo-2-fluorobenzamide;4-bromo-2-fluorobenzamide (CID 159160717) is N-[bis(methylsulfanyl)methylidene]-4-bromo-2-fluorobenzamide;4-bromo-2-fluorobenzamide.
What is the SMILES notation for N-[bis(methylsulfanyl)methylidene]-4-bromo-2-fluorobenzamide;4-bromo-2-fluorobenzamide?
The canonical SMILES for N-[bis(methylsulfanyl)methylidene]-4-bromo-2-fluorobenzamide;4-bromo-2-fluorobenzamide is CSC(=NC(=O)c1ccc(Br)cc1F)SC.NC(=O)c1ccc(Br)cc1F.
What is the InChIKey of N-[bis(methylsulfanyl)methylidene]-4-bromo-2-fluorobenzamide;4-bromo-2-fluorobenzamide?
The InChIKey is KKLIBODCNZFOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNOS2.C7H5BrFNO/c1-15-10(16-2)13-9(14)7-4-3-6(11)5-8(7)12;8-4-1-2-5(7(10)11)6(9)3-4/h3-5H,1-2H3;1-3H,(H2,10,11).
What are the key properties of N-[bis(methylsulfanyl)methylidene]-4-bromo-2-fluorobenzamide;4-bromo-2-fluorobenzamide?
N-[bis(methylsulfanyl)methylidene]-4-bromo-2-fluorobenzamide;4-bromo-2-fluorobenzamide has a molecular weight of 540.25 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(methylsulfanyl)methylidene]-4-bromo-2-fluorobenzamide;4-bromo-2-fluorobenzamide is sourced from PubChem (CID 159160717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).