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

C16H22N2O3S3 — CID 18736487

IUPACethyl 2-[ethylsulfanylcarbonyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)SC(=S)N(C(=O)SCC)N(C)c1ccccc1
InChIInChI=1S/C16H22N2O3S3/c1-5-21-14(19)12(3)24-16(22)18(15(20)23-6-2)17(4)13-10-8-7-9-11-13/h7-12H,5-6H2,1-4H3
InChIKeyLVMZSZHREJWIEM-UHFFFAOYSA-N
MW386.56 g/mol
LogP4.18
Rot. Bonds6

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

ethyl 2-[ethylsulfanylcarbonyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate (PubChem CID 18736487) has the molecular formula C16H22N2O3S3 and a molecular weight of 386.56 g/mol. Its IUPAC name is ethyl 2-[ethylsulfanylcarbonyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[ethylsulfanylcarbonyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate
PubChem CID18736487
Molecular FormulaC16H22N2O3S3
Molecular Weight386.56 g/mol
Exact Mass386.08
IUPAC Nameethyl 2-[ethylsulfanylcarbonyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate
SMILESCCOC(=O)C(C)SC(=S)N(C(=O)SCC)N(C)c1ccccc1
InChIInChI=1S/C16H22N2O3S3/c1-5-21-14(19)12(3)24-16(22)18(15(20)23-6-2)17(4)13-10-8-7-9-11-13/h7-12H,5-6H2,1-4H3
InChIKeyLVMZSZHREJWIEM-UHFFFAOYSA-N
XLogP4.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[ethylsulfanylcarbonyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethylsulfanylcarbonyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate?
The IUPAC name of ethyl 2-[ethylsulfanylcarbonyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate (CID 18736487) is ethyl 2-[ethylsulfanylcarbonyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-[ethylsulfanylcarbonyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-[ethylsulfanylcarbonyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate is CCOC(=O)C(C)SC(=S)N(C(=O)SCC)N(C)c1ccccc1.
What is the InChIKey of ethyl 2-[ethylsulfanylcarbonyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate?
The InChIKey is LVMZSZHREJWIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S3/c1-5-21-14(19)12(3)24-16(22)18(15(20)23-6-2)17(4)13-10-8-7-9-11-13/h7-12H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[ethylsulfanylcarbonyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate?
ethyl 2-[ethylsulfanylcarbonyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate has a molecular weight of 386.56 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethylsulfanylcarbonyl-(N-methylanilino)carbamothioyl]sulfanylpropanoate is sourced from PubChem (CID 18736487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).