methyl 2-[4-(2-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate

C13H22N2O4S — CID 115534739

IUPACmethyl 2-[4-(2-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)C(C(N)=S)C(C)C)CCO1
InChIInChI=1S/C13H22N2O4S/c1-8(2)11(12(14)20)13(17)15-4-5-19-9(7-15)6-10(16)18-3/h8-9,11H,4-7H2,1-3H3,(H2,14,20)
InChIKeyAJFGKFJKTCLLKQ-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.34
Rot. Bonds5

About methyl 2-[4-(2-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate

methyl 2-[4-(2-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate (PubChem CID 115534739) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl 2-[4-(2-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate
PubChem CID115534739
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Namemethyl 2-[4-(2-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)C(C(N)=S)C(C)C)CCO1
InChIInChI=1S/C13H22N2O4S/c1-8(2)11(12(14)20)13(17)15-4-5-19-9(7-15)6-10(16)18-3/h8-9,11H,4-7H2,1-3H3,(H2,14,20)
InChIKeyAJFGKFJKTCLLKQ-UHFFFAOYSA-N
XLogP0.34
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(2,3-dimethylbutanoyl)morpholin-2-yl]acetate
CID 79806421
2-methylpropyl 2-(2-methoxy-2-oxoethyl)morpholine-4-carboxylate
CID 113330714
methyl 2-[4-(1-carbamothioylcyclopropanecarbonyl)morpholin-2-yl]acetate
CID 115534737
methyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate
CID 115534261
methyl 4-(3-amino-2-methyl-3-sulfanylidenepropanoyl)morpholine-2-carboxylate
CID 113330530
(2R)-2-[[2-(2-methoxy-2-oxoethyl)morpholine-4-carbonyl]amino]-3-methylbutanoic acid
CID 115535493
methyl 2-[4-(cyclobutanecarbonyl)morpholin-2-yl]acetate
CID 79806815
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanethioamide
CID 64596894
methyl 2-[4-(2-methylcyclopropanecarbonyl)morpholin-2-yl]acetate
CID 79806979
2-[4-[(2S)-2-aminopropanoyl]morpholin-2-yl]acetic acid
CID 66433437
methyl 2-(4-but-3-en-2-ylmorpholin-2-yl)acetate
CID 79823412
1-[2-(2-methoxy-2-oxoethyl)morpholine-4-carbonyl]azetidine-3-carboxylic acid
CID 115535465

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(2-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate (CID 115534739) is methyl 2-[4-(2-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate is COC(=O)CC1CN(C(=O)C(C(N)=S)C(C)C)CCO1.
What is the InChIKey of methyl 2-[4-(2-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate?
The InChIKey is AJFGKFJKTCLLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-8(2)11(12(14)20)13(17)15-4-5-19-9(7-15)6-10(16)18-3/h8-9,11H,4-7H2,1-3H3,(H2,14,20).
What are the key properties of methyl 2-[4-(2-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate?
methyl 2-[4-(2-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate has a molecular weight of 302.40 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate is sourced from PubChem (CID 115534739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).