benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate

C22H19F2N3OS — CID 168612184

IUPACbenzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(F)c(OCc2ccccc2)c(F)c1)SCc1ccccc1
InChIInChI=1S/C22H19F2N3OS/c23-19-11-18(12-20(24)21(19)28-14-16-7-3-1-4-8-16)13-26-27-22(25)29-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H2,25,27)
InChIKeyVENIYZUCADCLTC-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.13
Rot. Bonds7

About benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 168612184) has the molecular formula C22H19F2N3OS and a molecular weight of 411.48 g/mol. Its IUPAC name is benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
PubChem CID168612184
Molecular FormulaC22H19F2N3OS
Molecular Weight411.48 g/mol
Exact Mass411.12
IUPAC Namebenzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(F)c(OCc2ccccc2)c(F)c1)SCc1ccccc1
InChIInChI=1S/C22H19F2N3OS/c23-19-11-18(12-20(24)21(19)28-14-16-7-3-1-4-8-16)13-26-27-22(25)29-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H2,25,27)
InChIKeyVENIYZUCADCLTC-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-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613857
benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613311
benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611142
benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168613626
benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611306
[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid
CID 168613840
benzyl N'-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611608
benzyl N'-[(2,6-difluoro-4-iodophenyl)methylideneamino]carbamimidothioate
CID 168611369
benzyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612006
benzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate
CID 168612131
benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611611
benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612630

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate (CID 168612184) is benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1cc(F)c(OCc2ccccc2)c(F)c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is VENIYZUCADCLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3OS/c23-19-11-18(12-20(24)21(19)28-14-16-7-3-1-4-8-16)13-26-27-22(25)29-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H2,25,27).
What are the key properties of benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)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'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).