4-(2,2-dimethylmorpholin-4-yl)-2,2-dimethylbutanethioamide

C12H24N2OS — CID 65247133

IUPAC4-(2,2-dimethylmorpholin-4-yl)-2,2-dimethylbutanethioamide
SMILESCC1(C)CN(CCC(C)(C)C(N)=S)CCO1
InChIInChI=1S/C12H24N2OS/c1-11(2,10(13)16)5-6-14-7-8-15-12(3,4)9-14/h5-9H2,1-4H3,(H2,13,16)
InChIKeyXGEMILHZMBSAOG-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.80
Rot. Bonds4

About 4-(2,2-dimethylmorpholin-4-yl)-2,2-dimethylbutanethioamide

4-(2,2-dimethylmorpholin-4-yl)-2,2-dimethylbutanethioamide (PubChem CID 65247133) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 4-(2,2-dimethylmorpholin-4-yl)-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-(2,2-dimethylmorpholin-4-yl)-2,2-dimethylbutanethioamide
PubChem CID65247133
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name4-(2,2-dimethylmorpholin-4-yl)-2,2-dimethylbutanethioamide
SMILESCC1(C)CN(CCC(C)(C)C(N)=S)CCO1
InChIInChI=1S/C12H24N2OS/c1-11(2,10(13)16)5-6-14-7-8-15-12(3,4)9-14/h5-9H2,1-4H3,(H2,13,16)
InChIKeyXGEMILHZMBSAOG-UHFFFAOYSA-N
XLogP1.80
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(2,2-dimethylmorpholin-4-yl)-2,2-dimethylbutanethioamide?
The IUPAC name of 4-(2,2-dimethylmorpholin-4-yl)-2,2-dimethylbutanethioamide (CID 65247133) is 4-(2,2-dimethylmorpholin-4-yl)-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-(2,2-dimethylmorpholin-4-yl)-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-(2,2-dimethylmorpholin-4-yl)-2,2-dimethylbutanethioamide is CC1(C)CN(CCC(C)(C)C(N)=S)CCO1.
What is the InChIKey of 4-(2,2-dimethylmorpholin-4-yl)-2,2-dimethylbutanethioamide?
The InChIKey is XGEMILHZMBSAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-11(2,10(13)16)5-6-14-7-8-15-12(3,4)9-14/h5-9H2,1-4H3,(H2,13,16).
What are the key properties of 4-(2,2-dimethylmorpholin-4-yl)-2,2-dimethylbutanethioamide?
4-(2,2-dimethylmorpholin-4-yl)-2,2-dimethylbutanethioamide has a molecular weight of 244.40 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylmorpholin-4-yl)-2,2-dimethylbutanethioamide is sourced from PubChem (CID 65247133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).