ethyl 3-[(1-carbamothioylcyclopentanecarbonyl)amino]propanoate

C12H20N2O3S — CID 55037777

IUPACethyl 3-[(1-carbamothioylcyclopentanecarbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)C1(C(N)=S)CCCC1
InChIInChI=1S/C12H20N2O3S/c1-2-17-9(15)5-8-14-11(16)12(10(13)18)6-3-4-7-12/h2-8H2,1H3,(H2,13,18)(H,14,16)
InChIKeyWXLCBRWMEJMRLR-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.90
Rot. Bonds6

About ethyl 3-[(1-carbamothioylcyclopentanecarbonyl)amino]propanoate

ethyl 3-[(1-carbamothioylcyclopentanecarbonyl)amino]propanoate (PubChem CID 55037777) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is ethyl 3-[(1-carbamothioylcyclopentanecarbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1-carbamothioylcyclopentanecarbonyl)amino]propanoate
PubChem CID55037777
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Nameethyl 3-[(1-carbamothioylcyclopentanecarbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)C1(C(N)=S)CCCC1
InChIInChI=1S/C12H20N2O3S/c1-2-17-9(15)5-8-14-11(16)12(10(13)18)6-3-4-7-12/h2-8H2,1H3,(H2,13,18)(H,14,16)
InChIKeyWXLCBRWMEJMRLR-UHFFFAOYSA-N
XLogP0.90
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-carbamothioylcyclopentanecarbonyl)amino]propanoate?
The IUPAC name of ethyl 3-[(1-carbamothioylcyclopentanecarbonyl)amino]propanoate (CID 55037777) is ethyl 3-[(1-carbamothioylcyclopentanecarbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(1-carbamothioylcyclopentanecarbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(1-carbamothioylcyclopentanecarbonyl)amino]propanoate is CCOC(=O)CCNC(=O)C1(C(N)=S)CCCC1.
What is the InChIKey of ethyl 3-[(1-carbamothioylcyclopentanecarbonyl)amino]propanoate?
The InChIKey is WXLCBRWMEJMRLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-2-17-9(15)5-8-14-11(16)12(10(13)18)6-3-4-7-12/h2-8H2,1H3,(H2,13,18)(H,14,16).
What are the key properties of ethyl 3-[(1-carbamothioylcyclopentanecarbonyl)amino]propanoate?
ethyl 3-[(1-carbamothioylcyclopentanecarbonyl)amino]propanoate has a molecular weight of 272.37 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-carbamothioylcyclopentanecarbonyl)amino]propanoate is sourced from PubChem (CID 55037777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).