benzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate

C16H12F2N4S — CID 168613156

IUPACbenzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate
SMILESN#Cc1cc(F)c(C=NN=C(N)SCc2ccccc2)cc1F
InChIInChI=1S/C16H12F2N4S/c17-14-7-13(15(18)6-12(14)8-19)9-21-22-16(20)23-10-11-4-2-1-3-5-11/h1-7,9H,10H2,(H2,20,22)
InChIKeyHRCMTQCOEHSZHQ-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.42
Rot. Bonds4

About benzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate

benzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate (PubChem CID 168613156) has the molecular formula C16H12F2N4S and a molecular weight of 330.36 g/mol. Its IUPAC name is benzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate
PubChem CID168613156
Molecular FormulaC16H12F2N4S
Molecular Weight330.36 g/mol
Exact Mass330.08
IUPAC Namebenzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate
SMILESN#Cc1cc(F)c(C=NN=C(N)SCc2ccccc2)cc1F
InChIInChI=1S/C16H12F2N4S/c17-14-7-13(15(18)6-12(14)8-19)9-21-22-16(20)23-10-11-4-2-1-3-5-11/h1-7,9H,10H2,(H2,20,22)
InChIKeyHRCMTQCOEHSZHQ-UHFFFAOYSA-N
XLogP3.42
TPSA74.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.42
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'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
benzyl N'-[(3,5-difluoro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 168612501
benzyl N'-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612491
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[(4-cyanophenyl)methylideneamino]carbamimidothioate
CID 168600585
benzyl N'-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168611202
benzyl N'-[(2,6-difluoro-4-iodophenyl)methylideneamino]carbamimidothioate
CID 168611369
benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate
CID 168613705
benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613276
benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168600608
benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611829
benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611142

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate (CID 168613156) is benzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate is N#Cc1cc(F)c(C=NN=C(N)SCc2ccccc2)cc1F.
What is the InChIKey of benzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate?
The InChIKey is HRCMTQCOEHSZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4S/c17-14-7-13(15(18)6-12(14)8-19)9-21-22-16(20)23-10-11-4-2-1-3-5-11/h1-7,9H,10H2,(H2,20,22).
What are the key properties of benzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate has a molecular weight of 330.36 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).