benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate

C16H15BrFN3S — CID 168613705

IUPACbenzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(F)ccc1CBr)SCc1ccccc1
InChIInChI=1S/C16H15BrFN3S/c17-9-13-6-7-15(18)8-14(13)10-20-21-16(19)22-11-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H2,19,21)
InChIKeyXNBAYHMCJYGZBB-UHFFFAOYSA-N
MW380.29 g/mol
LogP4.30
Rot. Bonds5

About benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate

benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate (PubChem CID 168613705) has the molecular formula C16H15BrFN3S and a molecular weight of 380.29 g/mol. Its IUPAC name is benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate
PubChem CID168613705
Molecular FormulaC16H15BrFN3S
Molecular Weight380.29 g/mol
Exact Mass379.02
IUPAC Namebenzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(F)ccc1CBr)SCc1ccccc1
InChIInChI=1S/C16H15BrFN3S/c17-9-13-6-7-15(18)8-14(13)10-20-21-16(19)22-11-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H2,19,21)
InChIKeyXNBAYHMCJYGZBB-UHFFFAOYSA-N
XLogP4.30
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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'}

Analyze benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611686
benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
benzyl N'-[(5-fluoro-2-pyrazol-1-ylphenyl)methylideneamino]carbamimidothioate
CID 168611289
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-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168600608
benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate
CID 168613228
benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612630
benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613311
benzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate
CID 168613156
benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate
CID 168611644
benzyl N'-[[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611640

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate (CID 168613705) is benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1cc(F)ccc1CBr)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate?
The InChIKey is XNBAYHMCJYGZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN3S/c17-9-13-6-7-15(18)8-14(13)10-20-21-16(19)22-11-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H2,19,21).
What are the key properties of benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate has a molecular weight of 380.29 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).