N'-(2-ethylhexyl)thiomorpholine-4-carboximidamide

C13H27N3S — CID 111022524

IUPACN'-(2-ethylhexyl)thiomorpholine-4-carboximidamide
SMILESCCCCC(CC)C/N=C(\N)N1CCSCC1
InChIInChI=1S/C13H27N3S/c1-3-5-6-12(4-2)11-15-13(14)16-7-9-17-10-8-16/h12H,3-11H2,1-2H3,(H2,14,15)
InChIKeyKSSVDGGSWYUJEW-UHFFFAOYSA-N
MW257.45 g/mol
LogP2.57
Rot. Bonds6

About N'-(2-ethylhexyl)thiomorpholine-4-carboximidamide

N'-(2-ethylhexyl)thiomorpholine-4-carboximidamide (PubChem CID 111022524) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is N'-(2-ethylhexyl)thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-(2-ethylhexyl)thiomorpholine-4-carboximidamide
PubChem CID111022524
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC NameN'-(2-ethylhexyl)thiomorpholine-4-carboximidamide
SMILESCCCCC(CC)C/N=C(\N)N1CCSCC1
InChIInChI=1S/C13H27N3S/c1-3-5-6-12(4-2)11-15-13(14)16-7-9-17-10-8-16/h12H,3-11H2,1-2H3,(H2,14,15)
InChIKeyKSSVDGGSWYUJEW-UHFFFAOYSA-N
XLogP2.57
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-ethylhexyl)thiomorpholine-4-carboximidamide?
The IUPAC name of N'-(2-ethylhexyl)thiomorpholine-4-carboximidamide (CID 111022524) is N'-(2-ethylhexyl)thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-(2-ethylhexyl)thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-(2-ethylhexyl)thiomorpholine-4-carboximidamide is CCCCC(CC)C/N=C(\N)N1CCSCC1.
What is the InChIKey of N'-(2-ethylhexyl)thiomorpholine-4-carboximidamide?
The InChIKey is KSSVDGGSWYUJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-3-5-6-12(4-2)11-15-13(14)16-7-9-17-10-8-16/h12H,3-11H2,1-2H3,(H2,14,15).
What are the key properties of N'-(2-ethylhexyl)thiomorpholine-4-carboximidamide?
N'-(2-ethylhexyl)thiomorpholine-4-carboximidamide has a molecular weight of 257.45 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethylhexyl)thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111022524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).