ethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate

C11H16N4O2S — CID 64574857

IUPACethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1cnc(C(N)=S)cn1
InChIInChI=1S/C11H16N4O2S/c1-2-17-10(16)4-3-5-13-9-7-14-8(6-15-9)11(12)18/h6-7H,2-5H2,1H3,(H2,12,18)(H,13,15)
InChIKeyZZBIWPXAZHJQSR-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.87
Rot. Bonds7

About ethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate

ethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate (PubChem CID 64574857) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate
PubChem CID64574857
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Nameethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1cnc(C(N)=S)cn1
InChIInChI=1S/C11H16N4O2S/c1-2-17-10(16)4-3-5-13-9-7-14-8(6-15-9)11(12)18/h6-7H,2-5H2,1H3,(H2,12,18)(H,13,15)
InChIKeyZZBIWPXAZHJQSR-UHFFFAOYSA-N
XLogP0.87
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(5-aminopyrazin-2-yl)amino]butanoate
CID 80653247
3-[(5-carbamothioylpyrazin-2-yl)amino]-N-propan-2-ylpropanamide
CID 113410633
ethyl 3-[(5-aminopyrazin-2-yl)amino]propanoate
CID 80653355
ethyl 4-[(6-fluoropyrimidin-4-yl)amino]butanoate
CID 115417070
5-(3-cyclopentylpropylamino)pyrazine-2-carbothioamide
CID 106010221
methyl 5-(butylamino)pyrazine-2-carboxylate
CID 68565370
ethyl 4-[(6-hydrazinyl-5-methylpyrimidin-4-yl)amino]butanoate
CID 80915942
ethyl 4-[(6-methyl-2-pyridinyl)amino]butanoate
CID 64579139
ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate
CID 64578558
ethyl 4-[(3-methylpyrazin-2-yl)amino]butanoate
CID 83062864
ethyl 4-(2-carbamothioyl-5-methylanilino)butanoate
CID 64575433
ethyl 3-[(2-carbamothioyl-4-pyridinyl)amino]propanoate
CID 62926106

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate (CID 64574857) is ethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate is CCOC(=O)CCCNc1cnc(C(N)=S)cn1.
What is the InChIKey of ethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate?
The InChIKey is ZZBIWPXAZHJQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-2-17-10(16)4-3-5-13-9-7-14-8(6-15-9)11(12)18/h6-7H,2-5H2,1H3,(H2,12,18)(H,13,15).
What are the key properties of ethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate?
ethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate has a molecular weight of 268.34 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-carbamothioylpyrazin-2-yl)amino]butanoate is sourced from PubChem (CID 64574857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).