benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate

C15H13Cl2N3OS — CID 168613276

IUPACbenzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(O)c(Cl)cc1Cl)SCc1ccccc1
InChIInChI=1S/C15H13Cl2N3OS/c16-12-7-13(17)14(21)6-11(12)8-19-20-15(18)22-9-10-4-2-1-3-5-10/h1-8,21H,9H2,(H2,18,20)
InChIKeyBZMAVRMUSJSNRJ-UHFFFAOYSA-N
MW354.26 g/mol
LogP4.28
Rot. Bonds4

About benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 168613276) has the molecular formula C15H13Cl2N3OS and a molecular weight of 354.26 g/mol. Its IUPAC name is benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
PubChem CID168613276
Molecular FormulaC15H13Cl2N3OS
Molecular Weight354.26 g/mol
Exact Mass353.02
IUPAC Namebenzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(O)c(Cl)cc1Cl)SCc1ccccc1
InChIInChI=1S/C15H13Cl2N3OS/c16-12-7-13(17)14(21)6-11(12)8-19-20-15(18)22-9-10-4-2-1-3-5-10/h1-8,21H,9H2,(H2,18,20)
InChIKeyBZMAVRMUSJSNRJ-UHFFFAOYSA-N
XLogP4.28
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 54.28
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'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612069
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate
CID 168612172
benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611829
benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168600608
benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate
CID 168611833
benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612405
benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613043
benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate
CID 168613228
benzyl N'-[(3,5-difluoro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 168612501
benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613857
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate (CID 168613276) is benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1cc(O)c(Cl)cc1Cl)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is BZMAVRMUSJSNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3OS/c16-12-7-13(17)14(21)6-11(12)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'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 354.26 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).