benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate

C16H14F3N3OS — CID 168613626

IUPACbenzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(O)cc(C(F)(F)F)c1)SCc1ccccc1
InChIInChI=1S/C16H14F3N3OS/c17-16(18,19)13-6-12(7-14(23)8-13)9-21-22-15(20)24-10-11-4-2-1-3-5-11/h1-9,23H,10H2,(H2,20,22)
InChIKeyIVNBGDADKSICNW-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.99
Rot. Bonds4

About benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168613626) has the molecular formula C16H14F3N3OS and a molecular weight of 353.37 g/mol. Its IUPAC name is benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
PubChem CID168613626
Molecular FormulaC16H14F3N3OS
Molecular Weight353.37 g/mol
Exact Mass353.08
IUPAC Namebenzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(O)cc(C(F)(F)F)c1)SCc1ccccc1
InChIInChI=1S/C16H14F3N3OS/c17-16(18,19)13-6-12(7-14(23)8-13)9-21-22-15(20)24-10-11-4-2-1-3-5-11/h1-9,23H,10H2,(H2,20,22)
InChIKeyIVNBGDADKSICNW-UHFFFAOYSA-N
XLogP3.99
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.99
H-Bond Donors ≤ 52
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-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611142
benzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate
CID 168612131
benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168612184
benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613857
benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate
CID 168613351
benzyl N'-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612491
benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613311
benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612752
benzyl N'-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168611202
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate
CID 168611125

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate (CID 168613626) is benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1cc(O)cc(C(F)(F)F)c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is IVNBGDADKSICNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3OS/c17-16(18,19)13-6-12(7-14(23)8-13)9-21-22-15(20)24-10-11-4-2-1-3-5-11/h1-9,23H,10H2,(H2,20,22).
What are the key properties of benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 353.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).