ethane;5-[[2-(methylideneamino)anilino]methylsulfanyl]furan-2-carbaldehyde

C15H18N2O2S — CID 145098826

IUPACethane;5-[[2-(methylideneamino)anilino]methylsulfanyl]furan-2-carbaldehyde
SMILESC=Nc1ccccc1NCSc1ccc(C=O)o1.CC
InChIInChI=1S/C13H12N2O2S.C2H6/c1-14-11-4-2-3-5-12(11)15-9-18-13-7-6-10(8-16)17-13;1-2/h2-8,15H,1,9H2;1-2H3
InChIKeyZDCKQHLCMQLADJ-UHFFFAOYSA-N
MW290.39 g/mol
LogP4.61
Rot. Bonds6

About ethane;5-[[2-(methylideneamino)anilino]methylsulfanyl]furan-2-carbaldehyde

ethane;5-[[2-(methylideneamino)anilino]methylsulfanyl]furan-2-carbaldehyde (PubChem CID 145098826) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is ethane;5-[[2-(methylideneamino)anilino]methylsulfanyl]furan-2-carbaldehyde.

Molecular Properties

Compound Nameethane;5-[[2-(methylideneamino)anilino]methylsulfanyl]furan-2-carbaldehyde
PubChem CID145098826
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Nameethane;5-[[2-(methylideneamino)anilino]methylsulfanyl]furan-2-carbaldehyde
SMILESC=Nc1ccccc1NCSc1ccc(C=O)o1.CC
InChIInChI=1S/C13H12N2O2S.C2H6/c1-14-11-4-2-3-5-12(11)15-9-18-13-7-6-10(8-16)17-13;1-2/h2-8,15H,1,9H2;1-2H3
InChIKeyZDCKQHLCMQLADJ-UHFFFAOYSA-N
XLogP4.61
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-benzylsulfanylfuran-2-carbaldehyde
CID 63803359
methyl 3-(5-formylfuran-2-yl)sulfanylpropanoate
CID 63803732
5-(3-hydroxypropylsulfanyl)furan-2-carbaldehyde
CID 66127706
5-(anilinomethyl)furan-2-carbaldehyde
CID 131968530
N-[2-(methylideneamino)phenyl]acetamide
CID 134593356
5-pyridin-2-ylsulfanylfuran-2-carbaldehyde
CID 2794784
5-(2-aminophenyl)sulfanylfuran-2-carbaldehyde
CID 175371800
2-(methylideneamino)-N-[2-(2-methylpyrrolidin-1-yl)ethyl]aniline
CID 163266206
5-(3,4-dimethylphenyl)sulfanylfuran-2-carbaldehyde
CID 63801848
5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylfuran-2-carbaldehyde
CID 65041485
5-(4-chlorophenyl)sulfanylfuran-2-carbaldehyde
CID 3366892
5-(1H-benzimidazol-2-ylsulfanyl)furan-2-carbaldehyde
CID 698427

Frequently Asked Questions

What is the IUPAC name of ethane;5-[[2-(methylideneamino)anilino]methylsulfanyl]furan-2-carbaldehyde?
The IUPAC name of ethane;5-[[2-(methylideneamino)anilino]methylsulfanyl]furan-2-carbaldehyde (CID 145098826) is ethane;5-[[2-(methylideneamino)anilino]methylsulfanyl]furan-2-carbaldehyde.
What is the SMILES notation for ethane;5-[[2-(methylideneamino)anilino]methylsulfanyl]furan-2-carbaldehyde?
The canonical SMILES for ethane;5-[[2-(methylideneamino)anilino]methylsulfanyl]furan-2-carbaldehyde is C=Nc1ccccc1NCSc1ccc(C=O)o1.CC.
What is the InChIKey of ethane;5-[[2-(methylideneamino)anilino]methylsulfanyl]furan-2-carbaldehyde?
The InChIKey is ZDCKQHLCMQLADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S.C2H6/c1-14-11-4-2-3-5-12(11)15-9-18-13-7-6-10(8-16)17-13;1-2/h2-8,15H,1,9H2;1-2H3.
What are the key properties of ethane;5-[[2-(methylideneamino)anilino]methylsulfanyl]furan-2-carbaldehyde?
ethane;5-[[2-(methylideneamino)anilino]methylsulfanyl]furan-2-carbaldehyde has a molecular weight of 290.39 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[[2-(methylideneamino)anilino]methylsulfanyl]furan-2-carbaldehyde is sourced from PubChem (CID 145098826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).