N-[2-(3-methylbutoxy)ethyl]thiomorpholine-3-carboxamide

C12H24N2O2S — CID 82908582

IUPACN-[2-(3-methylbutoxy)ethyl]thiomorpholine-3-carboxamide
SMILESCC(C)CCOCCNC(=O)C1CSCCN1
InChIInChI=1S/C12H24N2O2S/c1-10(2)3-6-16-7-4-14-12(15)11-9-17-8-5-13-11/h10-11,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyYFFCSAZOALIVTH-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.87
Rot. Bonds7

About N-[2-(3-methylbutoxy)ethyl]thiomorpholine-3-carboxamide

N-[2-(3-methylbutoxy)ethyl]thiomorpholine-3-carboxamide (PubChem CID 82908582) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is N-[2-(3-methylbutoxy)ethyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylbutoxy)ethyl]thiomorpholine-3-carboxamide
PubChem CID82908582
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC NameN-[2-(3-methylbutoxy)ethyl]thiomorpholine-3-carboxamide
SMILESCC(C)CCOCCNC(=O)C1CSCCN1
InChIInChI=1S/C12H24N2O2S/c1-10(2)3-6-16-7-4-14-12(15)11-9-17-8-5-13-11/h10-11,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyYFFCSAZOALIVTH-UHFFFAOYSA-N
XLogP0.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylbutoxy)ethyl]thiomorpholine-3-carboxamide?
The IUPAC name of N-[2-(3-methylbutoxy)ethyl]thiomorpholine-3-carboxamide (CID 82908582) is N-[2-(3-methylbutoxy)ethyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for N-[2-(3-methylbutoxy)ethyl]thiomorpholine-3-carboxamide?
The canonical SMILES for N-[2-(3-methylbutoxy)ethyl]thiomorpholine-3-carboxamide is CC(C)CCOCCNC(=O)C1CSCCN1.
What is the InChIKey of N-[2-(3-methylbutoxy)ethyl]thiomorpholine-3-carboxamide?
The InChIKey is YFFCSAZOALIVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-10(2)3-6-16-7-4-14-12(15)11-9-17-8-5-13-11/h10-11,13H,3-9H2,1-2H3,(H,14,15).
What are the key properties of N-[2-(3-methylbutoxy)ethyl]thiomorpholine-3-carboxamide?
N-[2-(3-methylbutoxy)ethyl]thiomorpholine-3-carboxamide has a molecular weight of 260.40 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylbutoxy)ethyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 82908582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).