2-(2-carbamothioylmorpholin-4-yl)butanoic acid

C9H16N2O3S — CID 79681392

IUPAC2-(2-carbamothioylmorpholin-4-yl)butanoic acid
SMILESCCC(C(=O)O)N1CCOC(C(N)=S)C1
InChIInChI=1S/C9H16N2O3S/c1-2-6(9(12)13)11-3-4-14-7(5-11)8(10)15/h6-7H,2-5H2,1H3,(H2,10,15)(H,12,13)
InChIKeyIFGCLUJTQXNTJM-UHFFFAOYSA-N
MW232.30 g/mol
LogP-0.16
Rot. Bonds4

About 2-(2-carbamothioylmorpholin-4-yl)butanoic acid

2-(2-carbamothioylmorpholin-4-yl)butanoic acid (PubChem CID 79681392) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 2-(2-carbamothioylmorpholin-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(2-carbamothioylmorpholin-4-yl)butanoic acid
PubChem CID79681392
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name2-(2-carbamothioylmorpholin-4-yl)butanoic acid
SMILESCCC(C(=O)O)N1CCOC(C(N)=S)C1
InChIInChI=1S/C9H16N2O3S/c1-2-6(9(12)13)11-3-4-14-7(5-11)8(10)15/h6-7H,2-5H2,1H3,(H2,10,15)(H,12,13)
InChIKeyIFGCLUJTQXNTJM-UHFFFAOYSA-N
XLogP-0.16
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-carbamothioylmorpholin-4-yl)-N-pentan-3-ylpropanamide
CID 79680833
4-pentan-2-ylmorpholine-2-carbothioamide
CID 107895727
2-(2-carbamothioylmorpholin-4-yl)-N-propylpropanamide
CID 79681745
(2S)-2-[(2R)-2-(2-bromophenyl)morpholin-4-yl]butanoic acid
CID 99833548
2-(2-carbamothioylmorpholin-4-yl)acetamide
CID 79680931
2-carbamothioyl-N-ethyl-N-methylmorpholine-4-carboxamide
CID 79675024
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid
CID 83041982
4-nonylmorpholine-2-carbothioamide
CID 79681304
2-methyl-1-(4-propan-2-ylmorpholin-2-yl)butan-1-one
CID 79657753
4-(4-methylpentanoyl)morpholine-2-carbothioamide
CID 79674672
2-(3-methylpiperidin-1-yl)butanoic acid
CID 43235109
4-(1,2-dihydroxyethyl)morpholine-2-carboxamide
CID 174387673

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioylmorpholin-4-yl)butanoic acid?
The IUPAC name of 2-(2-carbamothioylmorpholin-4-yl)butanoic acid (CID 79681392) is 2-(2-carbamothioylmorpholin-4-yl)butanoic acid.
What is the SMILES notation for 2-(2-carbamothioylmorpholin-4-yl)butanoic acid?
The canonical SMILES for 2-(2-carbamothioylmorpholin-4-yl)butanoic acid is CCC(C(=O)O)N1CCOC(C(N)=S)C1.
What is the InChIKey of 2-(2-carbamothioylmorpholin-4-yl)butanoic acid?
The InChIKey is IFGCLUJTQXNTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-2-6(9(12)13)11-3-4-14-7(5-11)8(10)15/h6-7H,2-5H2,1H3,(H2,10,15)(H,12,13).
What are the key properties of 2-(2-carbamothioylmorpholin-4-yl)butanoic acid?
2-(2-carbamothioylmorpholin-4-yl)butanoic acid has a molecular weight of 232.30 g/mol, XLogP of -0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioylmorpholin-4-yl)butanoic acid is sourced from PubChem (CID 79681392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).