benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate

C16H14F3N3O2S2 — CID 168613351

IUPACbenzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cccc(S(=O)(=O)C(F)(F)F)c1)SCc1ccccc1
InChIInChI=1S/C16H14F3N3O2S2/c17-16(18,19)26(23,24)14-8-4-7-13(9-14)10-21-22-15(20)25-11-12-5-2-1-3-6-12/h1-10H,11H2,(H2,20,22)
InChIKeyNNSCXWJPGWDGMY-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.56
Rot. Bonds5

About benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168613351) has the molecular formula C16H14F3N3O2S2 and a molecular weight of 401.44 g/mol. Its IUPAC name is benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate
PubChem CID168613351
Molecular FormulaC16H14F3N3O2S2
Molecular Weight401.44 g/mol
Exact Mass401.05
IUPAC Namebenzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cccc(S(=O)(=O)C(F)(F)F)c1)SCc1ccccc1
InChIInChI=1S/C16H14F3N3O2S2/c17-16(18,19)26(23,24)14-8-4-7-13(9-14)10-21-22-15(20)25-11-12-5-2-1-3-6-12/h1-10H,11H2,(H2,20,22)
InChIKeyNNSCXWJPGWDGMY-UHFFFAOYSA-N
XLogP3.56
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915
benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611142
(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151
benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168613626
benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168613535
benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612083
benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613311
benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610994
benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate
CID 168612171
benzyl N'-[(2,6-difluoro-4-iodophenyl)methylideneamino]carbamimidothioate
CID 168611369
(2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate
CID 168613227
benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate
CID 168612231

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate (CID 168613351) is benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1cccc(S(=O)(=O)C(F)(F)F)c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is NNSCXWJPGWDGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S2/c17-16(18,19)26(23,24)14-8-4-7-13(9-14)10-21-22-15(20)25-11-12-5-2-1-3-6-12/h1-10H,11H2,(H2,20,22).
What are the key properties of benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 401.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).