(2-amino-3-methanimidoyl-5-methylphenyl) thiohypochlorite

C8H9ClN2S — CID 164573702

IUPAC(2-amino-3-methanimidoyl-5-methylphenyl) thiohypochlorite
SMILES[H]/N=C/c1cc(C)cc(SCl)c1N
InChIInChI=1S/C8H9ClN2S/c1-5-2-6(4-10)8(11)7(3-5)12-9/h2-4,10H,11H2,1H3/b10-4+
InChIKeyLLXIDOQCEBMLKZ-ONNFQVAWSA-N
MW200.69 g/mol
LogP2.82
Rot. Bonds2

About (2-amino-3-methanimidoyl-5-methylphenyl) thiohypochlorite

(2-amino-3-methanimidoyl-5-methylphenyl) thiohypochlorite (PubChem CID 164573702) has the molecular formula C8H9ClN2S and a molecular weight of 200.69 g/mol. Its IUPAC name is (2-amino-3-methanimidoyl-5-methylphenyl) thiohypochlorite.

Molecular Properties

Compound Name(2-amino-3-methanimidoyl-5-methylphenyl) thiohypochlorite
PubChem CID164573702
Molecular FormulaC8H9ClN2S
Molecular Weight200.69 g/mol
Exact Mass200.02
IUPAC Name(2-amino-3-methanimidoyl-5-methylphenyl) thiohypochlorite
SMILES[H]/N=C/c1cc(C)cc(SCl)c1N
InChIInChI=1S/C8H9ClN2S/c1-5-2-6(4-10)8(11)7(3-5)12-9/h2-4,10H,11H2,1H3/b10-4+
InChIKeyLLXIDOQCEBMLKZ-ONNFQVAWSA-N
XLogP2.82
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methanimidoyl-4-methyl-6-methylsulfanylaniline;nitroxyl
CID 164573873
N-(2-amino-3-methanimidoyl-5-methylphenyl)sulfanyl-N-ethyloxetan-3-amine
CID 167168460
2-chloro-6-methanimidoyl-4-methylphenol
CID 143431027
2-bromo-6-methanimidoyl-4-methoxyaniline
CID 167075235
(2-methoxy-3,5-dimethylphenyl)methanimine
CID 176965340
3-chloro-6-methanimidoyl-2-methylaniline
CID 146551332
3-bromo-2-methanimidoyl-5-methylaniline
CID 142352138
5-amino-4-methanimidoyl-2-methylphenol
CID 164586972
2-methanimidoyl-4-(4-methylphenyl)aniline
CID 145157204
3-methanimidoyl-4-methylaniline
CID 142987257
2-methanimidoyl-4-methylbenzaldehyde
CID 22447756
ethane;2-methanimidoyl-4-methylaniline;4-methylpyridine
CID 143786948

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-methanimidoyl-5-methylphenyl) thiohypochlorite?
The IUPAC name of (2-amino-3-methanimidoyl-5-methylphenyl) thiohypochlorite (CID 164573702) is (2-amino-3-methanimidoyl-5-methylphenyl) thiohypochlorite.
What is the SMILES notation for (2-amino-3-methanimidoyl-5-methylphenyl) thiohypochlorite?
The canonical SMILES for (2-amino-3-methanimidoyl-5-methylphenyl) thiohypochlorite is [H]/N=C/c1cc(C)cc(SCl)c1N.
What is the InChIKey of (2-amino-3-methanimidoyl-5-methylphenyl) thiohypochlorite?
The InChIKey is LLXIDOQCEBMLKZ-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H9ClN2S/c1-5-2-6(4-10)8(11)7(3-5)12-9/h2-4,10H,11H2,1H3/b10-4+.
What are the key properties of (2-amino-3-methanimidoyl-5-methylphenyl) thiohypochlorite?
(2-amino-3-methanimidoyl-5-methylphenyl) thiohypochlorite has a molecular weight of 200.69 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-methanimidoyl-5-methylphenyl) thiohypochlorite is sourced from PubChem (CID 164573702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).