4-[2-(3-carbamothioylphenoxy)ethyl]morpholine-3-carboxamide

C14H19N3O3S — CID 83098097

IUPAC4-[2-(3-carbamothioylphenoxy)ethyl]morpholine-3-carboxamide
SMILESNC(=O)C1COCCN1CCOc1cccc(C(N)=S)c1
InChIInChI=1S/C14H19N3O3S/c15-13(18)12-9-19-6-4-17(12)5-7-20-11-3-1-2-10(8-11)14(16)21/h1-3,8,12H,4-7,9H2,(H2,15,18)(H2,16,21)
InChIKeyASWNWGMYBITGFO-UHFFFAOYSA-N
MW309.39 g/mol
LogP-0.11
Rot. Bonds6

About 4-[2-(3-carbamothioylphenoxy)ethyl]morpholine-3-carboxamide

4-[2-(3-carbamothioylphenoxy)ethyl]morpholine-3-carboxamide (PubChem CID 83098097) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[2-(3-carbamothioylphenoxy)ethyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name4-[2-(3-carbamothioylphenoxy)ethyl]morpholine-3-carboxamide
PubChem CID83098097
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-[2-(3-carbamothioylphenoxy)ethyl]morpholine-3-carboxamide
SMILESNC(=O)C1COCCN1CCOc1cccc(C(N)=S)c1
InChIInChI=1S/C14H19N3O3S/c15-13(18)12-9-19-6-4-17(12)5-7-20-11-3-1-2-10(8-11)14(16)21/h1-3,8,12H,4-7,9H2,(H2,15,18)(H2,16,21)
InChIKeyASWNWGMYBITGFO-UHFFFAOYSA-N
XLogP-0.11
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 62988863
3-[2-(3-cyclopropylmorpholin-4-yl)ethoxy]benzoic acid
CID 136575380
3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide
CID 61313300
3-[2-hydroxy-3-(3-methylmorpholin-4-yl)propoxy]benzenecarbothioamide
CID 43542129
4-(2-methoxyethyl)morpholine-3-carboxamide
CID 129061483
(3S)-4-[2-(4-methoxyphenyl)ethyl]morpholine-3-carboxamide
CID 97157333
3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide
CID 82737714
3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide
CID 43447696
3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 61421199
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 66084099
3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid
CID 136550798
4-benzyl-1-[3-(2-morpholin-4-ylethoxy)benzoyl]piperazine-2-carboxamide
CID 110151192

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-carbamothioylphenoxy)ethyl]morpholine-3-carboxamide?
The IUPAC name of 4-[2-(3-carbamothioylphenoxy)ethyl]morpholine-3-carboxamide (CID 83098097) is 4-[2-(3-carbamothioylphenoxy)ethyl]morpholine-3-carboxamide.
What is the SMILES notation for 4-[2-(3-carbamothioylphenoxy)ethyl]morpholine-3-carboxamide?
The canonical SMILES for 4-[2-(3-carbamothioylphenoxy)ethyl]morpholine-3-carboxamide is NC(=O)C1COCCN1CCOc1cccc(C(N)=S)c1.
What is the InChIKey of 4-[2-(3-carbamothioylphenoxy)ethyl]morpholine-3-carboxamide?
The InChIKey is ASWNWGMYBITGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c15-13(18)12-9-19-6-4-17(12)5-7-20-11-3-1-2-10(8-11)14(16)21/h1-3,8,12H,4-7,9H2,(H2,15,18)(H2,16,21).
What are the key properties of 4-[2-(3-carbamothioylphenoxy)ethyl]morpholine-3-carboxamide?
4-[2-(3-carbamothioylphenoxy)ethyl]morpholine-3-carboxamide has a molecular weight of 309.39 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-carbamothioylphenoxy)ethyl]morpholine-3-carboxamide is sourced from PubChem (CID 83098097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).