3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide

C13H14N2O4S — CID 61313300

IUPAC3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCN2C(=O)COCC2=O)c1
InChIInChI=1S/C13H14N2O4S/c14-13(20)9-2-1-3-10(6-9)19-5-4-15-11(16)7-18-8-12(15)17/h1-3,6H,4-5,7-8H2,(H2,14,20)
InChIKeyURPGGCJWHLICQE-UHFFFAOYSA-N
MW294.33 g/mol
LogP0.09
Rot. Bonds5

About 3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide

3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide (PubChem CID 61313300) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide
PubChem CID61313300
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCN2C(=O)COCC2=O)c1
InChIInChI=1S/C13H14N2O4S/c14-13(20)9-2-1-3-10(6-9)19-5-4-15-11(16)7-18-8-12(15)17/h1-3,6H,4-5,7-8H2,(H2,14,20)
InChIKeyURPGGCJWHLICQE-UHFFFAOYSA-N
XLogP0.09
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide
CID 43447696
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 66084099
3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 62988863
3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide
CID 43290924
3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
CID 62880169
4-[2-[4-(aminomethyl)phenoxy]ethyl]morpholine-3,5-dione
CID 61312500
3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide
CID 66085276
4-[2-(3-carbamothioylphenoxy)ethyl]morpholine-3-carboxamide
CID 83098097
4-[2-(4-bromophenoxy)ethyl]morpholine-3,5-dione
CID 54970412
3-[2-(3-oxomorpholin-4-yl)ethoxy]benzohydrazide
CID 79468409
3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 61421199
3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 61419716

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide (CID 61313300) is 3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide is NC(=S)c1cccc(OCCN2C(=O)COCC2=O)c1.
What is the InChIKey of 3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide?
The InChIKey is URPGGCJWHLICQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c14-13(20)9-2-1-3-10(6-9)19-5-4-15-11(16)7-18-8-12(15)17/h1-3,6H,4-5,7-8H2,(H2,14,20).
What are the key properties of 3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide?
3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide has a molecular weight of 294.33 g/mol, XLogP of 0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 61313300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).