5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-[4-(methylamino)phenyl]ethanol

C22H31N3O2S — CID 143163408

IUPAC5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-[4-(methylamino)phenyl]ethanol
SMILESCNc1ccc(CCO)cc1.[H]/N=C(\C)c1cc(C=O)sc1NC1CCCCC1
InChIInChI=1S/C13H18N2OS.C9H13NO/c1-9(14)12-7-11(8-16)17-13(12)15-10-5-3-2-4-6-10;1-10-9-4-2-8(3-5-9)6-7-11/h7-8,10,14-15H,2-6H2,1H3;2-5,10-11H,6-7H2,1H3/b14-9+;
InChIKeyUPMLRDILNNTIBM-KYIGKLDSSA-N
MW401.58 g/mol
LogP4.96
Rot. Bonds7

About 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-[4-(methylamino)phenyl]ethanol

5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-[4-(methylamino)phenyl]ethanol (PubChem CID 143163408) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-[4-(methylamino)phenyl]ethanol.

Molecular Properties

Compound Name5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-[4-(methylamino)phenyl]ethanol
PubChem CID143163408
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-[4-(methylamino)phenyl]ethanol
SMILESCNc1ccc(CCO)cc1.[H]/N=C(\C)c1cc(C=O)sc1NC1CCCCC1
InChIInChI=1S/C13H18N2OS.C9H13NO/c1-9(14)12-7-11(8-16)17-13(12)15-10-5-3-2-4-6-10;1-10-9-4-2-8(3-5-9)6-7-11/h7-8,10,14-15H,2-6H2,1H3;2-5,10-11H,6-7H2,1H3/b14-9+;
InChIKeyUPMLRDILNNTIBM-KYIGKLDSSA-N
XLogP4.96
TPSA85.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-[4-(methylamino)phenyl]ethanol?
The IUPAC name of 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-[4-(methylamino)phenyl]ethanol (CID 143163408) is 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-[4-(methylamino)phenyl]ethanol.
What is the SMILES notation for 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-[4-(methylamino)phenyl]ethanol?
The canonical SMILES for 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-[4-(methylamino)phenyl]ethanol is CNc1ccc(CCO)cc1.[H]/N=C(\C)c1cc(C=O)sc1NC1CCCCC1.
What is the InChIKey of 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-[4-(methylamino)phenyl]ethanol?
The InChIKey is UPMLRDILNNTIBM-KYIGKLDSSA-N. The full InChI is InChI=1S/C13H18N2OS.C9H13NO/c1-9(14)12-7-11(8-16)17-13(12)15-10-5-3-2-4-6-10;1-10-9-4-2-8(3-5-9)6-7-11/h7-8,10,14-15H,2-6H2,1H3;2-5,10-11H,6-7H2,1H3/b14-9+;.
What are the key properties of 5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-[4-(methylamino)phenyl]ethanol?
5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbaldehyde;2-[4-(methylamino)phenyl]ethanol has a molecular weight of 401.58 g/mol, XLogP of 4.96, 7 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;2-[4-(methylamino)phenyl]ethanol is sourced from PubChem (CID 143163408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).