benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate

C15H13BrFN3S — CID 168610956

IUPACbenzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(Br)cc1F)SCc1ccccc1
InChIInChI=1S/C15H13BrFN3S/c16-13-7-6-12(14(17)8-13)9-19-20-15(18)21-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20)
InChIKeyAMCYGNDFGFDKAV-UHFFFAOYSA-N
MW366.26 g/mol
LogP4.17
Rot. Bonds4

About benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate

benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate (PubChem CID 168610956) has the molecular formula C15H13BrFN3S and a molecular weight of 366.26 g/mol. Its IUPAC name is benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
PubChem CID168610956
Molecular FormulaC15H13BrFN3S
Molecular Weight366.26 g/mol
Exact Mass365.00
IUPAC Namebenzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(Br)cc1F)SCc1ccccc1
InChIInChI=1S/C15H13BrFN3S/c16-13-7-6-12(14(17)8-13)9-19-20-15(18)21-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20)
InChIKeyAMCYGNDFGFDKAV-UHFFFAOYSA-N
XLogP4.17
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168600608
benzyl N'-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612491
benzyl N'-[(3,5-difluoro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 168612501
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612630
benzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate
CID 168613156
benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168613776
benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate
CID 168613705
benzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612489
benzyl N'-[(2,6-difluoro-4-iodophenyl)methylideneamino]carbamimidothioate
CID 168611369
benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate
CID 168613228
benzyl N'-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168611202

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate (CID 168610956) is benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(Br)cc1F)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate?
The InChIKey is AMCYGNDFGFDKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFN3S/c16-13-7-6-12(14(17)8-13)9-19-20-15(18)21-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20).
What are the key properties of benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate has a molecular weight of 366.26 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168610956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).