[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium

C24H26N3O2S+ — CID 3663053

IUPAC[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
SMILESCCOc1cc(C=[NH+]NC(=S)Nc2ccccc2)ccc1OCc1ccccc1C
InChIInChI=1S/C24H25N3O2S/c1-3-28-23-15-19(16-25-27-24(30)26-21-11-5-4-6-12-21)13-14-22(23)29-17-20-10-8-7-9-18(20)2/h4-16H,3,17H2,1-2H3,(H2,26,27,30)/p+1
InChIKeyGCOUMLSUXPKAAF-UHFFFAOYSA-O
MW420.56 g/mol
LogP3.37
Rot. Bonds8

About [3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium

[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium (PubChem CID 3663053) has the molecular formula C24H26N3O2S+ and a molecular weight of 420.56 g/mol. Its IUPAC name is [3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium.

Molecular Properties

Compound Name[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
PubChem CID3663053
Molecular FormulaC24H26N3O2S+
Molecular Weight420.56 g/mol
Exact Mass420.17
IUPAC Name[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
SMILESCCOc1cc(C=[NH+]NC(=S)Nc2ccccc2)ccc1OCc1ccccc1C
InChIInChI=1S/C24H25N3O2S/c1-3-28-23-15-19(16-25-27-24(30)26-21-11-5-4-6-12-21)13-14-22(23)29-17-20-10-8-7-9-18(20)2/h4-16H,3,17H2,1-2H3,(H2,26,27,30)/p+1
InChIKeyGCOUMLSUXPKAAF-UHFFFAOYSA-O
XLogP3.37
TPSA56.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.37
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-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3568111
[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 5053312
(2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium
CID 5055045
[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3679852
[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 4278394
(3-ethoxy-4-methoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
CID 3463500
N-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-1-phenylmethanamine
CID 110839881
1-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 5053307
(methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium
CID 4164230
1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3568112
(3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3680298
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 4278393

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium?
The IUPAC name of [3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium (CID 3663053) is [3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium.
What is the SMILES notation for [3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium?
The canonical SMILES for [3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium is CCOc1cc(C=[NH+]NC(=S)Nc2ccccc2)ccc1OCc1ccccc1C.
What is the InChIKey of [3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium?
The InChIKey is GCOUMLSUXPKAAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25N3O2S/c1-3-28-23-15-19(16-25-27-24(30)26-21-11-5-4-6-12-21)13-14-22(23)29-17-20-10-8-7-9-18(20)2/h4-16H,3,17H2,1-2H3,(H2,26,27,30)/p+1.
What are the key properties of [3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium?
[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium has a molecular weight of 420.56 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium is sourced from PubChem (CID 3663053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).