5-(3-aminophenyl)-5-methylmorpholine-3-carbothialdehyde

C12H16N2OS — CID 174666906

IUPAC5-(3-aminophenyl)-5-methylmorpholine-3-carbothialdehyde
SMILESCC1(c2cccc(N)c2)COCC(C=S)N1
InChIInChI=1S/C12H16N2OS/c1-12(8-15-6-11(7-16)14-12)9-3-2-4-10(13)5-9/h2-5,7,11,14H,6,8,13H2,1H3
InChIKeyIFNQTXNSNUUSLV-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.47
Rot. Bonds2

About 5-(3-aminophenyl)-5-methylmorpholine-3-carbothialdehyde

5-(3-aminophenyl)-5-methylmorpholine-3-carbothialdehyde (PubChem CID 174666906) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 5-(3-aminophenyl)-5-methylmorpholine-3-carbothialdehyde.

Molecular Properties

Compound Name5-(3-aminophenyl)-5-methylmorpholine-3-carbothialdehyde
PubChem CID174666906
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name5-(3-aminophenyl)-5-methylmorpholine-3-carbothialdehyde
SMILESCC1(c2cccc(N)c2)COCC(C=S)N1
InChIInChI=1S/C12H16N2OS/c1-12(8-15-6-11(7-16)14-12)9-3-2-4-10(13)5-9/h2-5,7,11,14H,6,8,13H2,1H3
InChIKeyIFNQTXNSNUUSLV-UHFFFAOYSA-N
XLogP1.47
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-5-methylmorpholine-3-carbothialdehyde?
The IUPAC name of 5-(3-aminophenyl)-5-methylmorpholine-3-carbothialdehyde (CID 174666906) is 5-(3-aminophenyl)-5-methylmorpholine-3-carbothialdehyde.
What is the SMILES notation for 5-(3-aminophenyl)-5-methylmorpholine-3-carbothialdehyde?
The canonical SMILES for 5-(3-aminophenyl)-5-methylmorpholine-3-carbothialdehyde is CC1(c2cccc(N)c2)COCC(C=S)N1.
What is the InChIKey of 5-(3-aminophenyl)-5-methylmorpholine-3-carbothialdehyde?
The InChIKey is IFNQTXNSNUUSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-12(8-15-6-11(7-16)14-12)9-3-2-4-10(13)5-9/h2-5,7,11,14H,6,8,13H2,1H3.
What are the key properties of 5-(3-aminophenyl)-5-methylmorpholine-3-carbothialdehyde?
5-(3-aminophenyl)-5-methylmorpholine-3-carbothialdehyde has a molecular weight of 236.34 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-5-methylmorpholine-3-carbothialdehyde is sourced from PubChem (CID 174666906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).