benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate

C16H15F2N3S — CID 168611244

IUPACbenzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate
SMILESCc1ccc(F)c(C=NN=C(N)SCc2ccccc2)c1F
InChIInChI=1S/C16H15F2N3S/c1-11-7-8-14(17)13(15(11)18)9-20-21-16(19)22-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,19,21)
InChIKeyPDCUCBKLRAXTKP-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.86
Rot. Bonds4

About benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate (PubChem CID 168611244) has the molecular formula C16H15F2N3S and a molecular weight of 319.38 g/mol. Its IUPAC name is benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate
PubChem CID168611244
Molecular FormulaC16H15F2N3S
Molecular Weight319.38 g/mol
Exact Mass319.10
IUPAC Namebenzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate
SMILESCc1ccc(F)c(C=NN=C(N)SCc2ccccc2)c1F
InChIInChI=1S/C16H15F2N3S/c1-11-7-8-14(17)13(15(11)18)9-20-21-16(19)22-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,19,21)
InChIKeyPDCUCBKLRAXTKP-UHFFFAOYSA-N
XLogP3.86
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.86
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'-[(2,3-difluoro-6-iodophenyl)methylideneamino]carbamimidothioate
CID 168612035
benzyl N'-[(2,6-difluoro-4-iodophenyl)methylideneamino]carbamimidothioate
CID 168611369
benzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168611229
benzyl N'-[(2,3-dichloro-5,6-difluorophenyl)methylideneamino]carbamimidothioate
CID 168612088
benzyl N'-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613363
benzyl N'-[(3,5-difluoro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 168612501
benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate
CID 168611269
benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
CID 168611776
benzyl N'-[(5-bromo-2-hydroxy-3,6-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611861
benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611829
benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
CID 168611160

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate (CID 168611244) is benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate is Cc1ccc(F)c(C=NN=C(N)SCc2ccccc2)c1F.
What is the InChIKey of benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate?
The InChIKey is PDCUCBKLRAXTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3S/c1-11-7-8-14(17)13(15(11)18)9-20-21-16(19)22-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H2,19,21).
What are the key properties of benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate has a molecular weight of 319.38 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).