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

C22H22N3OS+ — CID 3568111

IUPAC[2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
SMILESCc1ccccc1COc1ccccc1C=[NH+]NC(=S)Nc1ccccc1
InChIInChI=1S/C22H21N3OS/c1-17-9-5-6-11-19(17)16-26-21-14-8-7-10-18(21)15-23-25-22(27)24-20-12-3-2-4-13-20/h2-15H,16H2,1H3,(H2,24,25,27)/p+1
InChIKeyVPYKGOWEUZENAE-UHFFFAOYSA-O
MW376.51 g/mol
LogP2.98
Rot. Bonds6

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

[2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium (PubChem CID 3568111) has the molecular formula C22H22N3OS+ and a molecular weight of 376.51 g/mol. Its IUPAC name is [2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium.

Molecular Properties

Compound Name[2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
PubChem CID3568111
Molecular FormulaC22H22N3OS+
Molecular Weight376.51 g/mol
Exact Mass376.15
IUPAC Name[2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
SMILESCc1ccccc1COc1ccccc1C=[NH+]NC(=S)Nc1ccccc1
InChIInChI=1S/C22H21N3OS/c1-17-9-5-6-11-19(17)16-26-21-14-8-7-10-18(21)15-23-25-22(27)24-20-12-3-2-4-13-20/h2-15H,16H2,1H3,(H2,24,25,27)/p+1
InChIKeyVPYKGOWEUZENAE-UHFFFAOYSA-O
XLogP2.98
TPSA47.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

(methylcarbamothioylamino)-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]azanium
CID 4164230
[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3679852
1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3568112
[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3663053
(2-hydroxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3652022
[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3679862
[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3668746
[2-[(4-chlorophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
CID 4159500
[2-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
CID 4164224
(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3663072
(2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium
CID 5055045
(ethylcarbamothioylamino)-[(2-propoxyphenyl)methylidene]azanium
CID 5211816

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium?
The IUPAC name of [2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium (CID 3568111) is [2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium.
What is the SMILES notation for [2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium?
The canonical SMILES for [2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium is Cc1ccccc1COc1ccccc1C=[NH+]NC(=S)Nc1ccccc1.
What is the InChIKey of [2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium?
The InChIKey is VPYKGOWEUZENAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N3OS/c1-17-9-5-6-11-19(17)16-26-21-14-8-7-10-18(21)15-23-25-22(27)24-20-12-3-2-4-13-20/h2-15H,16H2,1H3,(H2,24,25,27)/p+1.
What are the key properties of [2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium?
[2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium has a molecular weight of 376.51 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium is sourced from PubChem (CID 3568111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).