methyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide

C12H18IN3O2S — CID 172988173

IUPACmethyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide
SMILESCCOc1ccc(/C=N/N=C(N)SC)cc1OC.I
InChIInChI=1S/C12H17N3O2S.HI/c1-4-17-10-6-5-9(7-11(10)16-2)8-14-15-12(13)18-3;/h5-8H,4H2,1-3H3,(H2,13,15);1H/b14-8+;
InChIKeyRXOWPZJCGGJJFA-XHIXCECLSA-N
MW395.27 g/mol
LogP2.72
Rot. Bonds5

About methyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide

methyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide (PubChem CID 172988173) has the molecular formula C12H18IN3O2S and a molecular weight of 395.27 g/mol. Its IUPAC name is methyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide
PubChem CID172988173
Molecular FormulaC12H18IN3O2S
Molecular Weight395.27 g/mol
Exact Mass395.02
IUPAC Namemethyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide
SMILESCCOc1ccc(/C=N/N=C(N)SC)cc1OC.I
InChIInChI=1S/C12H17N3O2S.HI/c1-4-17-10-6-5-9(7-11(10)16-2)8-14-15-12(13)18-3;/h5-8H,4H2,1-3H3,(H2,13,15);1H/b14-8+;
InChIKeyRXOWPZJCGGJJFA-XHIXCECLSA-N
XLogP2.72
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 52.72
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide
CID 135412245
2-[(3-ethoxy-4-methoxyphenyl)methylideneamino]guanidine
CID 2716681
methyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 171131364
methyl N'-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 110510323
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
2-[(3-methoxy-4-pentoxyphenyl)methylideneamino]guanidine
CID 168590620
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
(NZ)-N-[(3-ethoxy-4-methoxyphenyl)methylidene]hydroxylamine
CID 6199793
2-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]guanidine
CID 112538748
2-[(4-butoxy-3-ethoxyphenyl)methylideneamino]guanidine
CID 168590622
2-[(E)-[3-[5-[5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxyphenoxy]pentoxy]-4-methoxyphenyl]methylideneamino]guanidine
CID 21195025
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide (CID 172988173) is methyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide is CCOc1ccc(/C=N/N=C(N)SC)cc1OC.I.
What is the InChIKey of methyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide?
The InChIKey is RXOWPZJCGGJJFA-XHIXCECLSA-N. The full InChI is InChI=1S/C12H17N3O2S.HI/c1-4-17-10-6-5-9(7-11(10)16-2)8-14-15-12(13)18-3;/h5-8H,4H2,1-3H3,(H2,13,15);1H/b14-8+;.
What are the key properties of methyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide?
methyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide has a molecular weight of 395.27 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide is sourced from PubChem (CID 172988173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).