benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate

C22H19F2N3OS — CID 168611644

IUPACbenzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccccc1COc1cccc(F)c1F)SCc1ccccc1
InChIInChI=1S/C22H19F2N3OS/c23-19-11-6-12-20(21(19)24)28-14-18-10-5-4-9-17(18)13-26-27-22(25)29-15-16-7-2-1-3-8-16/h1-13H,14-15H2,(H2,25,27)
InChIKeyJWERJNBSSGUDMU-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.13
Rot. Bonds7

About benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168611644) has the molecular formula C22H19F2N3OS and a molecular weight of 411.48 g/mol. Its IUPAC name is benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate
PubChem CID168611644
Molecular FormulaC22H19F2N3OS
Molecular Weight411.48 g/mol
Exact Mass411.12
IUPAC Namebenzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccccc1COc1cccc(F)c1F)SCc1ccccc1
InChIInChI=1S/C22H19F2N3OS/c23-19-11-6-12-20(21(19)24)28-14-18-10-5-4-9-17(18)13-26-27-22(25)29-15-16-7-2-1-3-8-16/h1-13H,14-15H2,(H2,25,27)
InChIKeyJWERJNBSSGUDMU-UHFFFAOYSA-N
XLogP5.13
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.13
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'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
benzyl N'-[(3,5-difluoro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 168612501
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612249
benzyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612006
benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612752
benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611472
benzyl N'-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611608
benzyl N'-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612266
benzyl N'-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612269
benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[[4-fluoro-2-(propan-2-yloxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611686

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate (CID 168611644) is benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1ccccc1COc1cccc(F)c1F)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is JWERJNBSSGUDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3OS/c23-19-11-6-12-20(21(19)24)28-14-18-10-5-4-9-17(18)13-26-27-22(25)29-15-16-7-2-1-3-8-16/h1-13H,14-15H2,(H2,25,27).
What are the key properties of benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 411.48 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).