4-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethoxy]benzenecarbothioamide

C15H20N2O3S — CID 43544825

IUPAC4-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethoxy]benzenecarbothioamide
SMILESCC1CN(C(=O)COc2ccc(C(N)=S)cc2)C(C)CO1
InChIInChI=1S/C15H20N2O3S/c1-10-8-19-11(2)7-17(10)14(18)9-20-13-5-3-12(4-6-13)15(16)21/h3-6,10-11H,7-9H2,1-2H3,(H2,16,21)
InChIKeyLMBUGKQZSDNWRJ-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.34
Rot. Bonds4

About 4-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethoxy]benzenecarbothioamide

4-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethoxy]benzenecarbothioamide (PubChem CID 43544825) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethoxy]benzenecarbothioamide
PubChem CID43544825
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name4-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethoxy]benzenecarbothioamide
SMILESCC1CN(C(=O)COc2ccc(C(N)=S)cc2)C(C)CO1
InChIInChI=1S/C15H20N2O3S/c1-10-8-19-11(2)7-17(10)14(18)9-20-13-5-3-12(4-6-13)15(16)21/h3-6,10-11H,7-9H2,1-2H3,(H2,16,21)
InChIKeyLMBUGKQZSDNWRJ-UHFFFAOYSA-N
XLogP1.34
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,5-dimethylmorpholin-4-yl)-2-oxoethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethoxy]benzenecarbothioamide (CID 43544825) is 4-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethoxy]benzenecarbothioamide is CC1CN(C(=O)COc2ccc(C(N)=S)cc2)C(C)CO1.
What is the InChIKey of 4-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethoxy]benzenecarbothioamide?
The InChIKey is LMBUGKQZSDNWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10-8-19-11(2)7-17(10)14(18)9-20-13-5-3-12(4-6-13)15(16)21/h3-6,10-11H,7-9H2,1-2H3,(H2,16,21).
What are the key properties of 4-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethoxy]benzenecarbothioamide?
4-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethoxy]benzenecarbothioamide has a molecular weight of 308.40 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethylmorpholin-4-yl)-2-oxoethoxy]benzenecarbothioamide is sourced from PubChem (CID 43544825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).