benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate

C17H16F3N3OS — CID 168612752

IUPACbenzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccccc1OCC(F)(F)F)SCc1ccccc1
InChIInChI=1S/C17H16F3N3OS/c18-17(19,20)12-24-15-9-5-4-8-14(15)10-22-23-16(21)25-11-13-6-2-1-3-7-13/h1-10H,11-12H2,(H2,21,23)
InChIKeyGHEXMEGTKNLYEB-UHFFFAOYSA-N
MW367.40 g/mol
LogP4.21
Rot. Bonds6

About benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168612752) has the molecular formula C17H16F3N3OS and a molecular weight of 367.40 g/mol. Its IUPAC name is benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate
PubChem CID168612752
Molecular FormulaC17H16F3N3OS
Molecular Weight367.40 g/mol
Exact Mass367.10
IUPAC Namebenzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccccc1OCC(F)(F)F)SCc1ccccc1
InChIInChI=1S/C17H16F3N3OS/c18-17(19,20)12-24-15-9-5-4-8-14(15)10-22-23-16(21)25-11-13-6-2-1-3-7-13/h1-10H,11-12H2,(H2,21,23)
InChIKeyGHEXMEGTKNLYEB-UHFFFAOYSA-N
XLogP4.21
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 54.21
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-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612249
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
benzyl N'-[[2-(3,4-dimethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613258
benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613638
benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate
CID 168611644
benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612332
benzyl N'-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612491
benzyl N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612630
benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168613626
benzyl N'-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168611202

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate (CID 168612752) is benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1ccccc1OCC(F)(F)F)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is GHEXMEGTKNLYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3OS/c18-17(19,20)12-24-15-9-5-4-8-14(15)10-22-23-16(21)25-11-13-6-2-1-3-7-13/h1-10H,11-12H2,(H2,21,23).
What are the key properties of benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 367.40 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).