5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid

C18H29N3O3S — CID 143163411

IUPAC5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid
SMILESCNCCCC(=O)O.[H]/N=C(\C)c1cc(C=O)sc1NC1CCCCC1
InChIInChI=1S/C13H18N2OS.C5H11NO2/c1-9(14)12-7-11(8-16)17-13(12)15-10-5-3-2-4-6-10;1-6-4-2-3-5(7)8/h7-8,10,14-15H,2-6H2,1H3;6H,2-4H2,1H3,(H,7,8)/b14-9+;
InChIKeyGRSHESHUZJTRAF-KYIGKLDSSA-N
MW367.52 g/mol
LogP3.76
Rot. Bonds8

About 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid

5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid (PubChem CID 143163411) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid.

Molecular Properties

Compound Name5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid
PubChem CID143163411
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid
SMILESCNCCCC(=O)O.[H]/N=C(\C)c1cc(C=O)sc1NC1CCCCC1
InChIInChI=1S/C13H18N2OS.C5H11NO2/c1-9(14)12-7-11(8-16)17-13(12)15-10-5-3-2-4-6-10;1-6-4-2-3-5(7)8/h7-8,10,14-15H,2-6H2,1H3;6H,2-4H2,1H3,(H,7,8)/b14-9+;
InChIKeyGRSHESHUZJTRAF-KYIGKLDSSA-N
XLogP3.76
TPSA102.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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
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;2-[4-(methylamino)phenyl]ethanol
CID 143163408
5-(cyclohexylamino)-4-ethanimidoyl-N-(3-hydroxypropyl)thiophene-2-carboxamide
CID 143163423
Ethyl 4-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]butanoate
CID 154548453
5-(Cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde
CID 143163376
4-Ethanimidoyl-5-(oxan-4-ylamino)thiophene-2-carbaldehyde
CID 143163378

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid?
The IUPAC name of 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid (CID 143163411) is 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid.
What is the SMILES notation for 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid?
The canonical SMILES for 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid is CNCCCC(=O)O.[H]/N=C(\C)c1cc(C=O)sc1NC1CCCCC1.
What is the InChIKey of 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid?
The InChIKey is GRSHESHUZJTRAF-KYIGKLDSSA-N. The full InChI is InChI=1S/C13H18N2OS.C5H11NO2/c1-9(14)12-7-11(8-16)17-13(12)15-10-5-3-2-4-6-10;1-6-4-2-3-5(7)8/h7-8,10,14-15H,2-6H2,1H3;6H,2-4H2,1H3,(H,7,8)/b14-9+;.
What are the key properties of 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid?
5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid has a molecular weight of 367.52 g/mol, XLogP of 3.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;4-(methylamino)butanoic acid is sourced from PubChem (CID 143163411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).