[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium

C22H20Cl2N3O2S+ — CID 4278394

IUPAC[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
SMILESCOc1cc(C=[NH+]NC(=S)Nc2ccccc2)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H19Cl2N3O2S/c1-28-21-12-15(13-25-27-22(30)26-17-5-3-2-4-6-17)8-10-20(21)29-14-16-7-9-18(23)19(24)11-16/h2-13H,14H2,1H3,(H2,26,27,30)/p+1
InChIKeyTYLRZQKRHYUVOM-UHFFFAOYSA-O
MW461.39 g/mol
LogP3.98
Rot. Bonds7

About [4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium

[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium (PubChem CID 4278394) has the molecular formula C22H20Cl2N3O2S+ and a molecular weight of 461.39 g/mol. Its IUPAC name is [4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium.

Molecular Properties

Compound Name[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
PubChem CID4278394
Molecular FormulaC22H20Cl2N3O2S+
Molecular Weight461.39 g/mol
Exact Mass460.06
IUPAC Name[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
SMILESCOc1cc(C=[NH+]NC(=S)Nc2ccccc2)ccc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H19Cl2N3O2S/c1-28-21-12-15(13-25-27-22(30)26-17-5-3-2-4-6-17)8-10-20(21)29-14-16-7-9-18(23)19(24)11-16/h2-13H,14H2,1H3,(H2,26,27,30)/p+1
InChIKeyTYLRZQKRHYUVOM-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

[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium
CID 4607950
[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 5053312
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110340184
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 4278393
[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3663053
(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 135715669
[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3668746
(3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3680298
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 4607949
3,4-dichloro-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110840463
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]methanamine
CID 110340188
(NZ)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]benzenesulfonamide
CID 110518689

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium?
The IUPAC name of [4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium (CID 4278394) is [4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium.
What is the SMILES notation for [4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium?
The canonical SMILES for [4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium is COc1cc(C=[NH+]NC(=S)Nc2ccccc2)ccc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium?
The InChIKey is TYLRZQKRHYUVOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19Cl2N3O2S/c1-28-21-12-15(13-25-27-22(30)26-17-5-3-2-4-6-17)8-10-20(21)29-14-16-7-9-18(23)19(24)11-16/h2-13H,14H2,1H3,(H2,26,27,30)/p+1.
What are the key properties of [4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium?
[4-[(3,4-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 [4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium is sourced from PubChem (CID 4278394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).