benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate

C15H13ClFN3OS — CID 168613857

IUPACbenzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(F)c(O)c(Cl)c1)SCc1ccccc1
InChIInChI=1S/C15H13ClFN3OS/c16-12-6-11(7-13(17)14(12)21)8-19-20-15(18)22-9-10-4-2-1-3-5-10/h1-8,21H,9H2,(H2,18,20)
InChIKeyFSKQYLNGBQWUDV-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.77
Rot. Bonds4

About benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 168613857) has the molecular formula C15H13ClFN3OS and a molecular weight of 337.81 g/mol. Its IUPAC name is benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate
PubChem CID168613857
Molecular FormulaC15H13ClFN3OS
Molecular Weight337.81 g/mol
Exact Mass337.05
IUPAC Namebenzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(F)c(O)c(Cl)c1)SCc1ccccc1
InChIInChI=1S/C15H13ClFN3OS/c16-12-6-11(7-13(17)14(12)21)8-19-20-15(18)22-9-10-4-2-1-3-5-10/h1-8,21H,9H2,(H2,18,20)
InChIKeyFSKQYLNGBQWUDV-UHFFFAOYSA-N
XLogP3.77
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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'-[(3,5-difluoro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 168612501
benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168612184
benzyl N'-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611608
benzyl N'-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]carbamimidothioate
CID 168612046
benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611142
benzyl N'-[(2,3-dichloro-5,6-difluorophenyl)methylideneamino]carbamimidothioate
CID 168612088
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915
benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611306
benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610994
benzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168611229
benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613276

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate (CID 168613857) is benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1cc(F)c(O)c(Cl)c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is FSKQYLNGBQWUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3OS/c16-12-6-11(7-13(17)14(12)21)8-19-20-15(18)22-9-10-4-2-1-3-5-10/h1-8,21H,9H2,(H2,18,20).
What are the key properties of benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 337.81 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).