N-(5-hydroxy-4,4-dimethylpentyl)thiomorpholine-4-carboxamide

C12H24N2O2S — CID 71978560

IUPACN-(5-hydroxy-4,4-dimethylpentyl)thiomorpholine-4-carboxamide
SMILESCC(C)(CO)CCCNC(=O)N1CCSCC1
InChIInChI=1S/C12H24N2O2S/c1-12(2,10-15)4-3-5-13-11(16)14-6-8-17-9-7-14/h15H,3-10H2,1-2H3,(H,13,16)
InChIKeyISXDYADAROHIDW-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.54
Rot. Bonds5

About N-(5-hydroxy-4,4-dimethylpentyl)thiomorpholine-4-carboxamide

N-(5-hydroxy-4,4-dimethylpentyl)thiomorpholine-4-carboxamide (PubChem CID 71978560) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is N-(5-hydroxy-4,4-dimethylpentyl)thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-4,4-dimethylpentyl)thiomorpholine-4-carboxamide
PubChem CID71978560
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC NameN-(5-hydroxy-4,4-dimethylpentyl)thiomorpholine-4-carboxamide
SMILESCC(C)(CO)CCCNC(=O)N1CCSCC1
InChIInChI=1S/C12H24N2O2S/c1-12(2,10-15)4-3-5-13-11(16)14-6-8-17-9-7-14/h15H,3-10H2,1-2H3,(H,13,16)
InChIKeyISXDYADAROHIDW-UHFFFAOYSA-N
XLogP1.54
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.54
H-Bond Donors ≤ 52
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 N-(5-hydroxy-4,4-dimethylpentyl)thiomorpholine-4-carboxamide?
The IUPAC name of N-(5-hydroxy-4,4-dimethylpentyl)thiomorpholine-4-carboxamide (CID 71978560) is N-(5-hydroxy-4,4-dimethylpentyl)thiomorpholine-4-carboxamide.
What is the SMILES notation for N-(5-hydroxy-4,4-dimethylpentyl)thiomorpholine-4-carboxamide?
The canonical SMILES for N-(5-hydroxy-4,4-dimethylpentyl)thiomorpholine-4-carboxamide is CC(C)(CO)CCCNC(=O)N1CCSCC1.
What is the InChIKey of N-(5-hydroxy-4,4-dimethylpentyl)thiomorpholine-4-carboxamide?
The InChIKey is ISXDYADAROHIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-12(2,10-15)4-3-5-13-11(16)14-6-8-17-9-7-14/h15H,3-10H2,1-2H3,(H,13,16).
What are the key properties of N-(5-hydroxy-4,4-dimethylpentyl)thiomorpholine-4-carboxamide?
N-(5-hydroxy-4,4-dimethylpentyl)thiomorpholine-4-carboxamide has a molecular weight of 260.40 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-4,4-dimethylpentyl)thiomorpholine-4-carboxamide is sourced from PubChem (CID 71978560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).