ethyl 2-[acetyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate

C15H20N2O3S2 — CID 18736482

IUPACethyl 2-[acetyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)SC(=S)N(C(C)=O)N(C)c1ccccc1
InChIInChI=1S/C15H20N2O3S2/c1-5-20-14(19)11(2)22-15(21)17(12(3)18)16(4)13-9-7-6-8-10-13/h6-11H,5H2,1-4H3
InChIKeyMCHVBOGIBIMKBS-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.86
Rot. Bonds5

About ethyl 2-[acetyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate

ethyl 2-[acetyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate (PubChem CID 18736482) has the molecular formula C15H20N2O3S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is ethyl 2-[acetyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[acetyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate
PubChem CID18736482
Molecular FormulaC15H20N2O3S2
Molecular Weight340.47 g/mol
Exact Mass340.09
IUPAC Nameethyl 2-[acetyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)SC(=S)N(C(C)=O)N(C)c1ccccc1
InChIInChI=1S/C15H20N2O3S2/c1-5-20-14(19)11(2)22-15(21)17(12(3)18)16(4)13-9-7-6-8-10-13/h6-11H,5H2,1-4H3
InChIKeyMCHVBOGIBIMKBS-UHFFFAOYSA-N
XLogP2.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[acetyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate (CID 18736482) is ethyl 2-[acetyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[acetyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[acetyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate is CCOC(=O)C(C)SC(=S)N(C(C)=O)N(C)c1ccccc1.
What is the InChIKey of ethyl 2-[acetyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate?
The InChIKey is MCHVBOGIBIMKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S2/c1-5-20-14(19)11(2)22-15(21)17(12(3)18)16(4)13-9-7-6-8-10-13/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 2-[acetyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate?
ethyl 2-[acetyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate has a molecular weight of 340.47 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate is sourced from PubChem (CID 18736482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).