N-ethylmorpholine-4-carbothioamide

C7H14N2OS — CID 696868

IUPACN-ethylmorpholine-4-carbothioamide
SMILESCCNC(=S)N1CCOCC1
InChIInChI=1S/C7H14N2OS/c1-2-8-7(11)9-3-5-10-6-4-9/h2-6H2,1H3,(H,8,11)
InChIKeyJMZARZDQEOBIGE-UHFFFAOYSA-N
MW174.27 g/mol
LogP0.21
Rot. Bonds1

About N-ethylmorpholine-4-carbothioamide

N-ethylmorpholine-4-carbothioamide (PubChem CID 696868) has the molecular formula C7H14N2OS and a molecular weight of 174.27 g/mol. Its IUPAC name is N-ethylmorpholine-4-carbothioamide.

Molecular Properties

Compound NameN-ethylmorpholine-4-carbothioamide
PubChem CID696868
Molecular FormulaC7H14N2OS
Molecular Weight174.27 g/mol
Exact Mass174.08
IUPAC NameN-ethylmorpholine-4-carbothioamide
SMILESCCNC(=S)N1CCOCC1
InChIInChI=1S/C7H14N2OS/c1-2-8-7(11)9-3-5-10-6-4-9/h2-6H2,1H3,(H,8,11)
InChIKeyJMZARZDQEOBIGE-UHFFFAOYSA-N
XLogP0.21
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethylmorpholine-4-carbothioamide?
The IUPAC name of N-ethylmorpholine-4-carbothioamide (CID 696868) is N-ethylmorpholine-4-carbothioamide.
What is the SMILES notation for N-ethylmorpholine-4-carbothioamide?
The canonical SMILES for N-ethylmorpholine-4-carbothioamide is CCNC(=S)N1CCOCC1.
What is the InChIKey of N-ethylmorpholine-4-carbothioamide?
The InChIKey is JMZARZDQEOBIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2OS/c1-2-8-7(11)9-3-5-10-6-4-9/h2-6H2,1H3,(H,8,11).
What are the key properties of N-ethylmorpholine-4-carbothioamide?
N-ethylmorpholine-4-carbothioamide has a molecular weight of 174.27 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylmorpholine-4-carbothioamide is sourced from PubChem (CID 696868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).