benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate

C16H13F4N3S — CID 168611142

IUPACbenzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(C(F)(F)F)c(F)c1)SCc1ccccc1
InChIInChI=1S/C16H13F4N3S/c17-14-8-12(6-7-13(14)16(18,19)20)9-22-23-15(21)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,21,23)
InChIKeyMZXGNNSUTUWHAJ-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.43
Rot. Bonds4

About benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168611142) has the molecular formula C16H13F4N3S and a molecular weight of 355.36 g/mol. Its IUPAC name is benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
PubChem CID168611142
Molecular FormulaC16H13F4N3S
Molecular Weight355.36 g/mol
Exact Mass355.08
IUPAC Namebenzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(C(F)(F)F)c(F)c1)SCc1ccccc1
InChIInChI=1S/C16H13F4N3S/c17-14-8-12(6-7-13(14)16(18,19)20)9-22-23-15(21)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,21,23)
InChIKeyMZXGNNSUTUWHAJ-UHFFFAOYSA-N
XLogP4.43
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613311
benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611306
benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613857
benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168613626
benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168612184
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915
benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate
CID 168613351
4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid
CID 168612193
benzyl N'-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611608
benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610994
benzyl N'-[(2,6-difluoro-4-iodophenyl)methylideneamino]carbamimidothioate
CID 168611369
(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate (CID 168611142) is benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(C(F)(F)F)c(F)c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is MZXGNNSUTUWHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3S/c17-14-8-12(6-7-13(14)16(18,19)20)9-22-23-15(21)24-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,21,23).
What are the key properties of benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 355.36 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168611142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).