4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde

C12H16N2O2S — CID 143163378

IUPAC4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde
SMILES[H]/N=C(\C)c1cc(C=O)sc1NC1CCOCC1
InChIInChI=1S/C12H16N2O2S/c1-8(13)11-6-10(7-15)17-12(11)14-9-2-4-16-5-3-9/h6-7,9,13-14H,2-5H2,1H3/b13-8+
InChIKeyDPWPSJMWEZGLMQ-MDWZMJQESA-N
MW252.34 g/mol
LogP2.54
Rot. Bonds4

About 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde

4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde (PubChem CID 143163378) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde
PubChem CID143163378
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde
SMILES[H]/N=C(\C)c1cc(C=O)sc1NC1CCOCC1
InChIInChI=1S/C12H16N2O2S/c1-8(13)11-6-10(7-15)17-12(11)14-9-2-4-16-5-3-9/h6-7,9,13-14H,2-5H2,1H3/b13-8+
InChIKeyDPWPSJMWEZGLMQ-MDWZMJQESA-N
XLogP2.54
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
CID 136394076
N,1-dimethylpiperidin-4-amine;4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde;morpholine-4-carbaldehyde
CID 143163377
Ethyl 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylate
CID 143163389
4-Ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxylic acid
CID 143163390
5-(Cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-(methylamino)acetaldehyde;piperidin-4-ol
CID 143163407
5-(Cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid
CID 143163411
5-(cyclohexylamino)-4-ethanimidoyl-N-(3-hydroxypropyl)thiophene-2-carboxamide
CID 143163423
Ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate
CID 154548453
N-[4-[(dimethylamino)methyl]cyclohexyl]-4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carboxamide
CID 154548456
5-(Cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde
CID 143163376
3-Ethanimidoyl-5-(methylamino)thiophene-2-carbaldehyde
CID 168979982

Frequently Asked Questions

What is the IUPAC name of 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde?
The IUPAC name of 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde (CID 143163378) is 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde.
What is the SMILES notation for 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde?
The canonical SMILES for 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde is [H]/N=C(\C)c1cc(C=O)sc1NC1CCOCC1.
What is the InChIKey of 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde?
The InChIKey is DPWPSJMWEZGLMQ-MDWZMJQESA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8(13)11-6-10(7-15)17-12(11)14-9-2-4-16-5-3-9/h6-7,9,13-14H,2-5H2,1H3/b13-8+.
What are the key properties of 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde?
4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde has a molecular weight of 252.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde is sourced from PubChem (CID 143163378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).