[amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium

C11H15N2O2S+ — CID 3710984

IUPAC[amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium
SMILESCCOC(=O)c1cccc(CSC(N)=[NH2+])c1
InChIInChI=1S/C11H14N2O2S/c1-2-15-10(14)9-5-3-4-8(6-9)7-16-11(12)13/h3-6H,2,7H2,1H3,(H3,12,13)/p+1
InChIKeyCGHDETYNZVLVTG-UHFFFAOYSA-O
MW239.32 g/mol
LogP0.17
Rot. Bonds4

About [amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium

[amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium (PubChem CID 3710984) has the molecular formula C11H15N2O2S+ and a molecular weight of 239.32 g/mol. Its IUPAC name is [amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium
PubChem CID3710984
Molecular FormulaC11H15N2O2S+
Molecular Weight239.32 g/mol
Exact Mass239.08
IUPAC Name[amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium
SMILESCCOC(=O)c1cccc(CSC(N)=[NH2+])c1
InChIInChI=1S/C11H14N2O2S/c1-2-15-10(14)9-5-3-4-8(6-9)7-16-11(12)13/h3-6H,2,7H2,1H3,(H3,12,13)/p+1
InChIKeyCGHDETYNZVLVTG-UHFFFAOYSA-O
XLogP0.17
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(carbamimidoylsulfanylmethyl)benzoate
CID 2731990
ethyl 3-(aminomethyl)benzoate
CID 15079215
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907
ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate
CID 82531263
[amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium
CID 3818605
methyl 3-[(N'-propylcarbamimidoyl)sulfanylmethyl]benzoate
CID 8775400
ethyl 3-[3-(2-hydroxyethylsulfanylmethyl)phenyl]benzoate
CID 58610580
ethyl 3-acetylbenzoate
CID 11298463
[amino-[(5-ethoxycarbonyl-2-ethylfuran-3-yl)methylsulfanyl]methylidene]azanium
CID 3619747
ethyl acetate;ethyl 3-butylbenzoate
CID 158218929
ethyl 3-(4-oxobutyl)benzoate
CID 23468111

Frequently Asked Questions

What is the IUPAC name of [amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium?
The IUPAC name of [amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium (CID 3710984) is [amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium.
What is the SMILES notation for [amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium?
The canonical SMILES for [amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium is CCOC(=O)c1cccc(CSC(N)=[NH2+])c1.
What is the InChIKey of [amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium?
The InChIKey is CGHDETYNZVLVTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H14N2O2S/c1-2-15-10(14)9-5-3-4-8(6-9)7-16-11(12)13/h3-6H,2,7H2,1H3,(H3,12,13)/p+1.
What are the key properties of [amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium?
[amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium has a molecular weight of 239.32 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(3-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium is sourced from PubChem (CID 3710984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).