methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate iodide

C13H13IN3OS- — CID 135777394

IUPACmethyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate iodide
SMILESCS/C(N)=N/N=C/c1c(O)ccc2ccccc12.[I-]
InChIInChI=1S/C13H13N3OS.HI/c1-18-13(14)16-15-8-11-10-5-3-2-4-9(10)6-7-12(11)17;/h2-8,17H,1H3,(H2,14,16);1H/p-1/b15-8+;
InChIKeyWFIYZQUFADEKIF-TWNLEINFSA-M
MW386.24 g/mol
LogP-0.44
Rot. Bonds2

About methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate iodide

methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate iodide (PubChem CID 135777394) has the molecular formula C13H13IN3OS- and a molecular weight of 386.24 g/mol. Its IUPAC name is methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate iodide.

Molecular Properties

Compound Namemethyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate iodide
PubChem CID135777394
Molecular FormulaC13H13IN3OS-
Molecular Weight386.24 g/mol
Exact Mass385.98
IUPAC Namemethyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate iodide
SMILESCS/C(N)=N/N=C/c1c(O)ccc2ccccc12.[I-]
InChIInChI=1S/C13H13N3OS.HI/c1-18-13(14)16-15-8-11-10-5-3-2-4-9(10)6-7-12(11)17;/h2-8,17H,1H3,(H2,14,16);1H/p-1/b15-8+;
InChIKeyWFIYZQUFADEKIF-TWNLEINFSA-M
XLogP-0.44
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

1-[(E)-hydroxyiminomethyl]naphthalen-2-ol
CID 135400485
(2E)-2-[(Z)-(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]-1,2-diphenylethanone
CID 136907701
1-(propan-2-yliminomethyl)naphthalen-2-ol
CID 4779256
1-[[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]naphthalen-2-ol
CID 136675821
methyl N'-[(E)-(2,6-dichlorophenyl)methylideneamino]carbamimidothioate
CID 172916516
1-[(Z)-(diphenylhydrazinylidene)methyl]naphthalen-2-ol
CID 136690442
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
CID 135666912
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
CID 135954548
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
methyl N'-[(Z)-(2-fluorophenyl)methylideneamino]carbamimidothioate
CID 6850944
1-[(E)-[methyl(phenyl)hydrazinylidene]methyl]naphthalen-2-ol
CID 135458877
1-[(1-hydroxy-2-methylpropan-2-yl)iminomethyl]naphthalen-2-ol
CID 5246475

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate iodide?
The IUPAC name of methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate iodide (CID 135777394) is methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate iodide.
What is the SMILES notation for methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate iodide?
The canonical SMILES for methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate iodide is CS/C(N)=N/N=C/c1c(O)ccc2ccccc12.[I-].
What is the InChIKey of methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate iodide?
The InChIKey is WFIYZQUFADEKIF-TWNLEINFSA-M. The full InChI is InChI=1S/C13H13N3OS.HI/c1-18-13(14)16-15-8-11-10-5-3-2-4-9(10)6-7-12(11)17;/h2-8,17H,1H3,(H2,14,16);1H/p-1/b15-8+;.
What are the key properties of methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate iodide?
methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate iodide has a molecular weight of 386.24 g/mol, XLogP of -0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate iodide is sourced from PubChem (CID 135777394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).