methyl 2-[4-(1-carbamothioylcyclopropanecarbonyl)morpholin-2-yl]acetate

C12H18N2O4S — CID 115534737

IUPACmethyl 2-[4-(1-carbamothioylcyclopropanecarbonyl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)C2(C(N)=S)CC2)CCO1
InChIInChI=1S/C12H18N2O4S/c1-17-9(15)6-8-7-14(4-5-18-8)11(16)12(2-3-12)10(13)19/h8H,2-7H2,1H3,(H2,13,19)
InChIKeyIVBOKJABLLMCCJ-UHFFFAOYSA-N
MW286.35 g/mol
LogP-0.16
Rot. Bonds4

About methyl 2-[4-(1-carbamothioylcyclopropanecarbonyl)morpholin-2-yl]acetate

methyl 2-[4-(1-carbamothioylcyclopropanecarbonyl)morpholin-2-yl]acetate (PubChem CID 115534737) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is methyl 2-[4-(1-carbamothioylcyclopropanecarbonyl)morpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1-carbamothioylcyclopropanecarbonyl)morpholin-2-yl]acetate
PubChem CID115534737
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Namemethyl 2-[4-(1-carbamothioylcyclopropanecarbonyl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)C2(C(N)=S)CC2)CCO1
InChIInChI=1S/C12H18N2O4S/c1-17-9(15)6-8-7-14(4-5-18-8)11(16)12(2-3-12)10(13)19/h8H,2-7H2,1H3,(H2,13,19)
InChIKeyIVBOKJABLLMCCJ-UHFFFAOYSA-N
XLogP-0.16
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 5-0.16
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-carbamothioyl-3-methylbutanoyl)morpholin-2-yl]acetate
CID 115534739
methyl 2-[4-(cyclobutanecarbonyl)morpholin-2-yl]acetate
CID 79806815
2-methylpropyl 2-(2-methoxy-2-oxoethyl)morpholine-4-carboxylate
CID 113330714
methyl 2-[4-(2-methylcyclopropanecarbonyl)morpholin-2-yl]acetate
CID 79806979
methyl 2-[4-(2,3-dimethylbutanoyl)morpholin-2-yl]acetate
CID 79806421
1-[2-(2-methoxy-2-oxoethyl)morpholine-4-carbonyl]azetidine-3-carboxylic acid
CID 115535465
methyl 2-[4-(2-bromobutanoyl)morpholin-2-yl]acetate
CID 115534261
methyl 2-[4-(4-chlorobutanoyl)morpholin-2-yl]acetate
CID 115534258
6-[2-(2-methoxy-2-oxoethyl)morpholin-4-yl]-6-oxohexanoic acid
CID 115534065
1-[(2R)-2-(4-methylpentyl)morpholine-4-carbonyl]cyclopropane-1-carboxamide
CID 25456655
(1-aminocyclopropyl)-[2-(methoxymethyl)morpholin-4-yl]methanone
CID 119793003
methyl 2-[4-(3-acetamidopropanoyl)morpholin-2-yl]acetate
CID 79807285

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-carbamothioylcyclopropanecarbonyl)morpholin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(1-carbamothioylcyclopropanecarbonyl)morpholin-2-yl]acetate (CID 115534737) is methyl 2-[4-(1-carbamothioylcyclopropanecarbonyl)morpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(1-carbamothioylcyclopropanecarbonyl)morpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(1-carbamothioylcyclopropanecarbonyl)morpholin-2-yl]acetate is COC(=O)CC1CN(C(=O)C2(C(N)=S)CC2)CCO1.
What is the InChIKey of methyl 2-[4-(1-carbamothioylcyclopropanecarbonyl)morpholin-2-yl]acetate?
The InChIKey is IVBOKJABLLMCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-17-9(15)6-8-7-14(4-5-18-8)11(16)12(2-3-12)10(13)19/h8H,2-7H2,1H3,(H2,13,19).
What are the key properties of methyl 2-[4-(1-carbamothioylcyclopropanecarbonyl)morpholin-2-yl]acetate?
methyl 2-[4-(1-carbamothioylcyclopropanecarbonyl)morpholin-2-yl]acetate has a molecular weight of 286.35 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-carbamothioylcyclopropanecarbonyl)morpholin-2-yl]acetate is sourced from PubChem (CID 115534737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).