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

C10H14IN3O2S — CID 135412245

IUPACmethyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide
SMILESCOc1cc(/C=N/N=C(\N)SC)ccc1O.I
InChIInChI=1S/C10H13N3O2S.HI/c1-15-9-5-7(3-4-8(9)14)6-12-13-10(11)16-2;/h3-6,14H,1-2H3,(H2,11,13);1H/b12-6+;
InChIKeyGBOMZOMMJOKFPC-WXIWBVQFSA-N
MW367.21 g/mol
LogP2.03
Rot. Bonds3

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

methyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide (PubChem CID 135412245) has the molecular formula C10H14IN3O2S and a molecular weight of 367.21 g/mol. Its IUPAC name is methyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide
PubChem CID135412245
Molecular FormulaC10H14IN3O2S
Molecular Weight367.21 g/mol
Exact Mass366.99
IUPAC Namemethyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide
SMILESCOc1cc(/C=N/N=C(\N)SC)ccc1O.I
InChIInChI=1S/C10H13N3O2S.HI/c1-15-9-5-7(3-4-8(9)14)6-12-13-10(11)16-2;/h3-6,14H,1-2H3,(H2,11,13);1H/b12-6+;
InChIKeyGBOMZOMMJOKFPC-WXIWBVQFSA-N
XLogP2.03
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]guanidine
CID 135460252
methyl N'-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide
CID 172988173
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
4-[(E)-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]-2-methoxyphenol
CID 154979830
methyl N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamodithioate
CID 163408586
methyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 137207506
methyl N'-[(Z)-(3-methylphenyl)methylideneamino]carbamimidothioate
CID 110510414
2-[(4-fluoro-3-methoxyphenyl)methylideneamino]guanidine
CID 168592573
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

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide (CID 135412245) is methyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide is COc1cc(/C=N/N=C(\N)SC)ccc1O.I.
What is the InChIKey of methyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide?
The InChIKey is GBOMZOMMJOKFPC-WXIWBVQFSA-N. The full InChI is InChI=1S/C10H13N3O2S.HI/c1-15-9-5-7(3-4-8(9)14)6-12-13-10(11)16-2;/h3-6,14H,1-2H3,(H2,11,13);1H/b12-6+;.
What are the key properties of methyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide?
methyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide has a molecular weight of 367.21 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;hydroiodide is sourced from PubChem (CID 135412245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).