[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium

C22H20Cl2N3O2S+ — CID 3679862

IUPAC[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
SMILESCOc1cccc(C=[NH+]NC(=S)Nc2ccccc2)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C22H19Cl2N3O2S/c1-28-20-12-5-7-15(13-25-27-22(30)26-16-8-3-2-4-9-16)21(20)29-14-17-18(23)10-6-11-19(17)24/h2-13H,14H2,1H3,(H2,26,27,30)/p+1
InChIKeyJIYXHMLKWAZMPY-UHFFFAOYSA-O
MW461.39 g/mol
LogP3.98
Rot. Bonds7

About [2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium

[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium (PubChem CID 3679862) has the molecular formula C22H20Cl2N3O2S+ and a molecular weight of 461.39 g/mol. Its IUPAC name is [2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium.

Molecular Properties

Compound Name[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
PubChem CID3679862
Molecular FormulaC22H20Cl2N3O2S+
Molecular Weight461.39 g/mol
Exact Mass460.06
IUPAC Name[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
SMILESCOc1cccc(C=[NH+]NC(=S)Nc2ccccc2)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C22H19Cl2N3O2S/c1-28-20-12-5-7-15(13-25-27-22(30)26-16-8-3-2-4-9-16)21(20)29-14-17-18(23)10-6-11-19(17)24/h2-13H,14H2,1H3,(H2,26,27,30)/p+1
InChIKeyJIYXHMLKWAZMPY-UHFFFAOYSA-O
XLogP3.98
TPSA56.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3668746
[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3679852
(2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
CID 3542081
N-[[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 22680693
[2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3568111
(2-hydroxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3652022
(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3663072
[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 4278394
[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 5053312
(3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3680298
(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 135715669
3-chloro-N-[[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylaniline
CID 110842416

Frequently Asked Questions

What is the IUPAC name of [2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium?
The IUPAC name of [2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium (CID 3679862) is [2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium.
What is the SMILES notation for [2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium?
The canonical SMILES for [2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium is COc1cccc(C=[NH+]NC(=S)Nc2ccccc2)c1OCc1c(Cl)cccc1Cl.
What is the InChIKey of [2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium?
The InChIKey is JIYXHMLKWAZMPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19Cl2N3O2S/c1-28-20-12-5-7-15(13-25-27-22(30)26-16-8-3-2-4-9-16)21(20)29-14-17-18(23)10-6-11-19(17)24/h2-13H,14H2,1H3,(H2,26,27,30)/p+1.
What are the key properties of [2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium?
[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium has a molecular weight of 461.39 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium is sourced from PubChem (CID 3679862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).