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

C16H12F5N3OS — CID 168613363

IUPACbenzyl N'-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1c(OC(F)(F)F)ccc(F)c1F)SCc1ccccc1
InChIInChI=1S/C16H12F5N3OS/c17-12-6-7-13(25-16(19,20)21)11(14(12)18)8-23-24-15(22)26-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,22,24)
InChIKeyNRMPCSAPVZSUHU-UHFFFAOYSA-N
MW389.35 g/mol
LogP4.45
Rot. Bonds5

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

benzyl N'-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168613363) has the molecular formula C16H12F5N3OS and a molecular weight of 389.35 g/mol. Its IUPAC name is benzyl N'-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
PubChem CID168613363
Molecular FormulaC16H12F5N3OS
Molecular Weight389.35 g/mol
Exact Mass389.06
IUPAC Namebenzyl N'-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1c(OC(F)(F)F)ccc(F)c1F)SCc1ccccc1
InChIInChI=1S/C16H12F5N3OS/c17-12-6-7-13(25-16(19,20)21)11(14(12)18)8-23-24-15(22)26-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,22,24)
InChIKeyNRMPCSAPVZSUHU-UHFFFAOYSA-N
XLogP4.45
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168611202
benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate
CID 168611244
benzyl N'-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612491
benzyl N'-[(2,3-dichloro-5,6-difluorophenyl)methylideneamino]carbamimidothioate
CID 168612088
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-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612489
benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611142
benzyl N'-[(3,5-difluoro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 168612501
benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168613626
benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612752

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate (CID 168613363) is benzyl N'-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1c(OC(F)(F)F)ccc(F)c1F)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is NRMPCSAPVZSUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N3OS/c17-12-6-7-13(25-16(19,20)21)11(14(12)18)8-23-24-15(22)26-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,22,24).
What are the key properties of benzyl N'-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 389.35 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).