methyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate

C11H15N3O2S — CID 110510355

IUPACmethyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate
SMILESCOc1cccc(/C=N\N=C(/N)SC)c1OC
InChIInChI=1S/C11H15N3O2S/c1-15-9-6-4-5-8(10(9)16-2)7-13-14-11(12)17-3/h4-7H,1-3H3,(H2,12,14)/b13-7-
InChIKeyUCQCHWWUZNJBCC-QPEQYQDCSA-N
MW253.33 g/mol
LogP1.72
Rot. Bonds4

About methyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate

methyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 110510355) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is methyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate
PubChem CID110510355
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Namemethyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate
SMILESCOc1cccc(/C=N\N=C(/N)SC)c1OC
InChIInChI=1S/C11H15N3O2S/c1-15-9-6-4-5-8(10(9)16-2)7-13-14-11(12)17-3/h4-7H,1-3H3,(H2,12,14)/b13-7-
InChIKeyUCQCHWWUZNJBCC-QPEQYQDCSA-N
XLogP1.72
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate
CID 6850944
ethyl 2-[N'-[(E)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-ethoxy-3-hydroxyprop-2-enoate
CID 172915198
2-[(2-butoxy-3-methoxyphenyl)methylideneamino]guanidine
CID 168592546
2-[(8-methoxynaphthalen-1-yl)methylideneamino]guanidine
CID 168591904
2-[(2-hexoxy-3-methoxyphenyl)methylideneamino]guanidine
CID 168590982
benzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612259
2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 168592742
methyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide
CID 135412245
zinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate
CID 172986565
benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168613390
benzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612866
2-[(E)-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 110340285

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of methyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate (CID 110510355) is methyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for methyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for methyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate is COc1cccc(/C=N\N=C(/N)SC)c1OC.
What is the InChIKey of methyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is UCQCHWWUZNJBCC-QPEQYQDCSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-15-9-6-4-5-8(10(9)16-2)7-13-14-11(12)17-3/h4-7H,1-3H3,(H2,12,14)/b13-7-.
What are the key properties of methyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate?
methyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 253.33 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 110510355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).