[C-[4-(2-acetyloxyethyl)-2,5-dimethylphenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium

C21H25N2O3S+ — CID 144541966

IUPAC[C-[4-(2-acetyloxyethyl)-2,5-dimethylphenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium
SMILES[H]/N=C(/N=C(\[SH2+])Oc1cc(C)c(CCOC(C)=O)cc1C)c1ccc(C)cc1
InChIInChI=1S/C21H24N2O3S/c1-13-5-7-17(8-6-13)20(22)23-21(27)26-19-12-14(2)18(11-15(19)3)9-10-25-16(4)24/h5-8,11-12H,9-10H2,1-4H3,(H2,22,23,27)/p+1
InChIKeyXOKZVLDFPHTOBA-UHFFFAOYSA-O
MW385.51 g/mol
LogP3.49
Rot. Bonds5

About [C-[4-(2-acetyloxyethyl)-2,5-dimethylphenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium

[C-[4-(2-acetyloxyethyl)-2,5-dimethylphenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium (PubChem CID 144541966) has the molecular formula C21H25N2O3S+ and a molecular weight of 385.51 g/mol. Its IUPAC name is [C-[4-(2-acetyloxyethyl)-2,5-dimethylphenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium.

Molecular Properties

Compound Name[C-[4-(2-acetyloxyethyl)-2,5-dimethylphenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium
PubChem CID144541966
Molecular FormulaC21H25N2O3S+
Molecular Weight385.51 g/mol
Exact Mass385.16
IUPAC Name[C-[4-(2-acetyloxyethyl)-2,5-dimethylphenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium
SMILES[H]/N=C(/N=C(\[SH2+])Oc1cc(C)c(CCOC(C)=O)cc1C)c1ccc(C)cc1
InChIInChI=1S/C21H24N2O3S/c1-13-5-7-17(8-6-13)20(22)23-21(27)26-19-12-14(2)18(11-15(19)3)9-10-25-16(4)24/h5-8,11-12H,9-10H2,1-4H3,(H2,22,23,27)/p+1
InChIKeyXOKZVLDFPHTOBA-UHFFFAOYSA-O
XLogP3.49
TPSA71.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[C-[2,5-dimethyl-4-[2-(2-methylaziridin-1-yl)ethyl]phenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium
CID 144541586
[N-[4-(2-cyanopropan-2-yl)benzenecarboximidoyl]-C-[4-[2-[ethyl(methyl)amino]ethyl]-2-methoxy-5-methylphenoxy]carbonimidoyl]sulfanium
CID 144542158
O-[4-[2-[ethyl(methyl)amino]ethyl]-2,5-dimethylphenyl] N-[amino-(4-methylphenyl)methylidene]carbamothioate
CID 144541879
2-[4-(4-methylbenzoyl)phenoxy]ethyl acetate
CID 141354412
[4-(4-acetyloxy-2-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 58960600
[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281
2-(2,4-dimethylphenyl)ethyl carbamate
CID 123427544
2-(2-acetyloxyethoxy)ethyl 3,4-dimethylbenzoate
CID 130399817
2-[2-[2-[2-(2-acetyloxyethoxy)ethoxy]-4-methylphenoxy]ethoxy]ethyl acetate
CID 163667516
[4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate
CID 122492472
2-O-[2-(2,5-dimethylphenyl)ethyl] 1-O-ethyl oxalate
CID 91658040
2-(3-methoxy-4-methylphenyl)ethyl acetate
CID 58508848

Frequently Asked Questions

What is the IUPAC name of [C-[4-(2-acetyloxyethyl)-2,5-dimethylphenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium?
The IUPAC name of [C-[4-(2-acetyloxyethyl)-2,5-dimethylphenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium (CID 144541966) is [C-[4-(2-acetyloxyethyl)-2,5-dimethylphenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium.
What is the SMILES notation for [C-[4-(2-acetyloxyethyl)-2,5-dimethylphenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium?
The canonical SMILES for [C-[4-(2-acetyloxyethyl)-2,5-dimethylphenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium is [H]/N=C(/N=C(\[SH2+])Oc1cc(C)c(CCOC(C)=O)cc1C)c1ccc(C)cc1.
What is the InChIKey of [C-[4-(2-acetyloxyethyl)-2,5-dimethylphenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium?
The InChIKey is XOKZVLDFPHTOBA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N2O3S/c1-13-5-7-17(8-6-13)20(22)23-21(27)26-19-12-14(2)18(11-15(19)3)9-10-25-16(4)24/h5-8,11-12H,9-10H2,1-4H3,(H2,22,23,27)/p+1.
What are the key properties of [C-[4-(2-acetyloxyethyl)-2,5-dimethylphenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium?
[C-[4-(2-acetyloxyethyl)-2,5-dimethylphenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium has a molecular weight of 385.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [C-[4-(2-acetyloxyethyl)-2,5-dimethylphenoxy]-N-(4-methylbenzenecarboximidoyl)carbonimidoyl]sulfanium is sourced from PubChem (CID 144541966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).