benzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate

C15H12Cl2FN3S — CID 168611229

IUPACbenzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1c(Cl)ccc(Cl)c1F)SCc1ccccc1
InChIInChI=1S/C15H12Cl2FN3S/c16-12-6-7-13(17)14(18)11(12)8-20-21-15(19)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,19,21)
InChIKeyGJFRPLUIHFUYPF-UHFFFAOYSA-N
MW356.25 g/mol
LogP4.71
Rot. Bonds4

About benzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate

benzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate (PubChem CID 168611229) has the molecular formula C15H12Cl2FN3S and a molecular weight of 356.25 g/mol. Its IUPAC name is benzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate
PubChem CID168611229
Molecular FormulaC15H12Cl2FN3S
Molecular Weight356.25 g/mol
Exact Mass355.01
IUPAC Namebenzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1c(Cl)ccc(Cl)c1F)SCc1ccccc1
InChIInChI=1S/C15H12Cl2FN3S/c16-12-6-7-13(17)14(18)11(12)8-20-21-15(19)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,19,21)
InChIKeyGJFRPLUIHFUYPF-UHFFFAOYSA-N
XLogP4.71
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 54.71
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

benzyl N'-[(2,3-dichloro-5,6-difluorophenyl)methylideneamino]carbamimidothioate
CID 168612088
benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate
CID 168611244
benzyl N'-[(2,3-difluoro-6-iodophenyl)methylideneamino]carbamimidothioate
CID 168612035
benzyl N'-[(2,6-difluoro-4-iodophenyl)methylideneamino]carbamimidothioate
CID 168611369
benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613857
benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610994
benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate
CID 168612172
benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613276
benzyl N'-[(3,5-difluoro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 168612501
benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613311
benzyl N'-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613363
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate (CID 168611229) is benzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1c(Cl)ccc(Cl)c1F)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate?
The InChIKey is GJFRPLUIHFUYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2FN3S/c16-12-6-7-13(17)14(18)11(12)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'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate has a molecular weight of 356.25 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).