benzyl N'-[(2-bromo-3,5-difluorophenyl)methylideneamino]carbamimidothioate

C15H12BrF2N3S — CID 168611267

IUPACbenzyl N'-[(2-bromo-3,5-difluorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(F)cc(F)c1Br)SCc1ccccc1
InChIInChI=1S/C15H12BrF2N3S/c16-14-11(6-12(17)7-13(14)18)8-20-21-15(19)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,19,21)
InChIKeyOHVVMYZCWKAODY-UHFFFAOYSA-N
MW384.25 g/mol
LogP4.31
Rot. Bonds4

About benzyl N'-[(2-bromo-3,5-difluorophenyl)methylideneamino]carbamimidothioate

benzyl N'-[(2-bromo-3,5-difluorophenyl)methylideneamino]carbamimidothioate (PubChem CID 168611267) has the molecular formula C15H12BrF2N3S and a molecular weight of 384.25 g/mol. Its IUPAC name is benzyl N'-[(2-bromo-3,5-difluorophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(2-bromo-3,5-difluorophenyl)methylideneamino]carbamimidothioate
PubChem CID168611267
Molecular FormulaC15H12BrF2N3S
Molecular Weight384.25 g/mol
Exact Mass382.99
IUPAC Namebenzyl N'-[(2-bromo-3,5-difluorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(F)cc(F)c1Br)SCc1ccccc1
InChIInChI=1S/C15H12BrF2N3S/c16-14-11(6-12(17)7-13(14)18)8-20-21-15(19)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,19,21)
InChIKeyOHVVMYZCWKAODY-UHFFFAOYSA-N
XLogP4.31
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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

3-[(E)-benzylideneamino]-2-[(4-bromophenyl)methyl]isothiourea
CID 53248984
2-[(2-Bromo-5-fluorophenyl)methylideneamino]guanidine
CID 69536696
2-[(E)-(2-bromo-5-fluorophenyl)methylideneamino]guanidine
CID 87880578
benzyl N-[(E)-(2-bromophenyl)methylideneamino]carbamodithioate
CID 71626055
benzaldehyde-S-4-bromobenzylisothiosemicarbazone
CID 129835568
benzyl N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidothioate
CID 73946147
(2-bromo-4-fluorophenyl)methyl N'-aminocarbamimidothioate
CID 77060205
(2-bromo-5-fluorophenyl)methyl N'-aminocarbamimidothioate
CID 77061070
(2-bromo-3-fluorophenyl)methyl N'-aminocarbamimidothioate
CID 81514863
2-[(E)-(2-bromo-4-fluorophenyl)methylideneamino]guanidine
CID 103791902
2-[(2-Bromo-4-fluorophenyl)methylideneamino]guanidine
CID 168591034
2-[(2-Bromo-3-fluorophenyl)methylideneamino]guanidine
CID 168592111

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(2-bromo-3,5-difluorophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(2-bromo-3,5-difluorophenyl)methylideneamino]carbamimidothioate (CID 168611267) is benzyl N'-[(2-bromo-3,5-difluorophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(2-bromo-3,5-difluorophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(2-bromo-3,5-difluorophenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1cc(F)cc(F)c1Br)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(2-bromo-3,5-difluorophenyl)methylideneamino]carbamimidothioate?
The InChIKey is OHVVMYZCWKAODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2N3S/c16-14-11(6-12(17)7-13(14)18)8-20-21-15(19)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,19,21).
What are the key properties of benzyl N'-[(2-bromo-3,5-difluorophenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(2-bromo-3,5-difluorophenyl)methylideneamino]carbamimidothioate has a molecular weight of 384.25 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(2-bromo-3,5-difluorophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).