methyl N'-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate

C9H9Cl2N3O2S — CID 136787213

IUPACmethyl N'-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N/N=C\c1cc(Cl)c(O)c(Cl)c1O
InChIInChI=1S/C9H9Cl2N3O2S/c1-17-9(12)14-13-3-4-2-5(10)8(16)6(11)7(4)15/h2-3,15-16H,1H3,(H2,12,14)/b13-3-
InChIKeyOLMPQNQOZRTZAR-DXNYSGJVSA-N
MW294.16 g/mol
LogP2.42
Rot. Bonds2

About methyl N'-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate

methyl N'-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 136787213) has the molecular formula C9H9Cl2N3O2S and a molecular weight of 294.16 g/mol. Its IUPAC name is methyl N'-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
PubChem CID136787213
Molecular FormulaC9H9Cl2N3O2S
Molecular Weight294.16 g/mol
Exact Mass292.98
IUPAC Namemethyl N'-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N/N=C\c1cc(Cl)c(O)c(Cl)c1O
InChIInChI=1S/C9H9Cl2N3O2S/c1-17-9(12)14-13-3-4-2-5(10)8(16)6(11)7(4)15/h2-3,15-16H,1H3,(H2,12,14)/b13-3-
InChIKeyOLMPQNQOZRTZAR-DXNYSGJVSA-N
XLogP2.42
TPSA91.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

methyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 137207506
methyl N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate
CID 6850944
methyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate
CID 172916516
methyl N'-[(E)-(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 11821033
methyl N'-[(Z)-(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 6480327
methyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate
CID 110510355
methyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate
CID 110510414
2-[(3-chloro-2-methylsulfanylphenyl)methylideneamino]guanidine
CID 68790902
2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]guanidine
CID 168592991
methyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide
CID 135412245
2-[(4-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]guanidine
CID 168591189
methyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 110510323

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of methyl N'-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate (CID 136787213) is methyl N'-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for methyl N'-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for methyl N'-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate is CS/C(N)=N/N=C\c1cc(Cl)c(O)c(Cl)c1O.
What is the InChIKey of methyl N'-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is OLMPQNQOZRTZAR-DXNYSGJVSA-N. The full InChI is InChI=1S/C9H9Cl2N3O2S/c1-17-9(12)14-13-3-4-2-5(10)8(16)6(11)7(4)15/h2-3,15-16H,1H3,(H2,12,14)/b13-3-.
What are the key properties of methyl N'-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate?
methyl N'-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 294.16 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(Z)-(3,5-dichloro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 136787213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).