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

C23H24N3O2S+ — CID 3679852

IUPAC[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
SMILESCOc1cccc(C=[NH+]NC(=S)Nc2ccccc2)c1OCc1ccccc1C
InChIInChI=1S/C23H23N3O2S/c1-17-9-6-7-10-19(17)16-28-22-18(11-8-14-21(22)27-2)15-24-26-23(29)25-20-12-4-3-5-13-20/h3-15H,16H2,1-2H3,(H2,25,26,29)/p+1
InChIKeyYRCZQQBGBIZGJX-UHFFFAOYSA-O
MW406.53 g/mol
LogP2.98
Rot. Bonds7

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

[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium (PubChem CID 3679852) has the molecular formula C23H24N3O2S+ and a molecular weight of 406.53 g/mol. Its IUPAC name is [3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium.

Molecular Properties

Compound Name[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
PubChem CID3679852
Molecular FormulaC23H24N3O2S+
Molecular Weight406.53 g/mol
Exact Mass406.16
IUPAC Name[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
SMILESCOc1cccc(C=[NH+]NC(=S)Nc2ccccc2)c1OCc1ccccc1C
InChIInChI=1S/C23H23N3O2S/c1-17-9-6-7-10-19(17)16-28-22-18(11-8-14-21(22)27-2)15-24-26-23(29)25-20-12-4-3-5-13-20/h3-15H,16H2,1-2H3,(H2,25,26,29)/p+1
InChIKeyYRCZQQBGBIZGJX-UHFFFAOYSA-O
XLogP2.98
TPSA56.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.98
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-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3568111
[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3679862
[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3668746
(methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium
CID 4164230
1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3568112
[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3663053
(2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
CID 3542081
(2-hydroxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3652022
(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3663072
(3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3680298
(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 135715669
(2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium
CID 5055045

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium?
The IUPAC name of [3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium (CID 3679852) is [3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium.
What is the SMILES notation for [3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium?
The canonical SMILES for [3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium is COc1cccc(C=[NH+]NC(=S)Nc2ccccc2)c1OCc1ccccc1C.
What is the InChIKey of [3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium?
The InChIKey is YRCZQQBGBIZGJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N3O2S/c1-17-9-6-7-10-19(17)16-28-22-18(11-8-14-21(22)27-2)15-24-26-23(29)25-20-12-4-3-5-13-20/h3-15H,16H2,1-2H3,(H2,25,26,29)/p+1.
What are the key properties of [3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium?
[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium has a molecular weight of 406.53 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium is sourced from PubChem (CID 3679852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).