2,2-dimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboxamide

C13H26N2O2S — CID 71859691

IUPAC2,2-dimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboxamide
SMILESCC(C)OCCCNC(=O)N1CCSC(C)(C)C1
InChIInChI=1S/C13H26N2O2S/c1-11(2)17-8-5-6-14-12(16)15-7-9-18-13(3,4)10-15/h11H,5-10H2,1-4H3,(H,14,16)
InChIKeyHMQSWYODIILUGB-UHFFFAOYSA-N
MW274.43 g/mol
LogP2.34
Rot. Bonds5

About 2,2-dimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboxamide

2,2-dimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboxamide (PubChem CID 71859691) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2,2-dimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboxamide
PubChem CID71859691
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name2,2-dimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboxamide
SMILESCC(C)OCCCNC(=O)N1CCSC(C)(C)C1
InChIInChI=1S/C13H26N2O2S/c1-11(2)17-8-5-6-14-12(16)15-7-9-18-13(3,4)10-15/h11H,5-10H2,1-4H3,(H,14,16)
InChIKeyHMQSWYODIILUGB-UHFFFAOYSA-N
XLogP2.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2-dimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboxamide?
The IUPAC name of 2,2-dimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboxamide (CID 71859691) is 2,2-dimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboxamide is CC(C)OCCCNC(=O)N1CCSC(C)(C)C1.
What is the InChIKey of 2,2-dimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboxamide?
The InChIKey is HMQSWYODIILUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-11(2)17-8-5-6-14-12(16)15-7-9-18-13(3,4)10-15/h11H,5-10H2,1-4H3,(H,14,16).
What are the key properties of 2,2-dimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboxamide?
2,2-dimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboxamide has a molecular weight of 274.43 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboxamide is sourced from PubChem (CID 71859691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).