benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate

C22H18ClF2N3OS — CID 168611611

IUPACbenzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(Cl)ccc1OCc1ccc(F)c(F)c1)SCc1ccccc1
InChIInChI=1S/C22H18ClF2N3OS/c23-18-7-9-21(29-13-16-6-8-19(24)20(25)10-16)17(11-18)12-27-28-22(26)30-14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H2,26,28)
InChIKeyTZMKJQGMQRLLSN-UHFFFAOYSA-N
MW445.92 g/mol
LogP5.78
Rot. Bonds7

About benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168611611) has the molecular formula C22H18ClF2N3OS and a molecular weight of 445.92 g/mol. Its IUPAC name is benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
PubChem CID168611611
Molecular FormulaC22H18ClF2N3OS
Molecular Weight445.92 g/mol
Exact Mass445.08
IUPAC Namebenzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(Cl)ccc1OCc1ccc(F)c(F)c1)SCc1ccccc1
InChIInChI=1S/C22H18ClF2N3OS/c23-18-7-9-21(29-13-16-6-8-19(24)20(25)10-16)17(11-18)12-27-28-22(26)30-14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H2,26,28)
InChIKeyTZMKJQGMQRLLSN-UHFFFAOYSA-N
XLogP5.78
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.92
LogP ≤ 55.78
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'-[[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'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612630
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612249
benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613043
benzyl N'-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611608
benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613115
benzyl N'-[(3,5-difluoro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 168612501
benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613142
benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168612184
benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate
CID 168611644
benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate
CID 168613228

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate (CID 168611611) is benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1cc(Cl)ccc1OCc1ccc(F)c(F)c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is TZMKJQGMQRLLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3OS/c23-18-7-9-21(29-13-16-6-8-19(24)20(25)10-16)17(11-18)12-27-28-22(26)30-14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H2,26,28).
What are the key properties of benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 445.92 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).