ethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate

C11H17NO2S2 — CID 50941724

IUPACethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate
SMILESC=CCN(CC=C)C(=S)SCC(=O)OCC
InChIInChI=1S/C11H17NO2S2/c1-4-7-12(8-5-2)11(15)16-9-10(13)14-6-3/h4-5H,1-2,6-9H2,3H3
InChIKeyROUWVMQXWVUMLB-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.24
Rot. Bonds7

About ethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate

ethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate (PubChem CID 50941724) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is ethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate
PubChem CID50941724
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC Nameethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate
SMILESC=CCN(CC=C)C(=S)SCC(=O)OCC
InChIInChI=1S/C11H17NO2S2/c1-4-7-12(8-5-2)11(15)16-9-10(13)14-6-3/h4-5H,1-2,6-9H2,3H3
InChIKeyROUWVMQXWVUMLB-UHFFFAOYSA-N
XLogP2.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate 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

methyl bis(prop-2-enyl)carbamothioylsulfanylformate
CID 15611714
ethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate
CID 107262087
ethyl 2-[bis(prop-2-enyl)amino]prop-2-enoate
CID 87228347
2-[bis(prop-2-enyl)carbamothioylsulfanyl]-2-methylpropanoic acid
CID 71364444
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate
CID 11265362
ethyl 2-[3-methylsulfonylpropanoyl(prop-2-enyl)amino]acetate
CID 78978338
ethyl 2-hepta-1,3,5-trien-3-ylsulfanylacetate
CID 91552575
ethyl 2-[prop-2-enyl(2,2,2-trifluoroethyl)amino]acetate
CID 78977809
ethyl 2-[(2-cycloheptylacetyl)-prop-2-enylamino]acetate
CID 115681468
ethyl 2-[(1,5-dimethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate
CID 113331339
ethyl N-(3-oxopropyl)-N-prop-2-enylcarbamate
CID 163829772
ethyl 2-[2-cyclopropylpropanoyl(prop-2-enyl)amino]acetate
CID 79506559

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate?
The IUPAC name of ethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate (CID 50941724) is ethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate is C=CCN(CC=C)C(=S)SCC(=O)OCC.
What is the InChIKey of ethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate?
The InChIKey is ROUWVMQXWVUMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-4-7-12(8-5-2)11(15)16-9-10(13)14-6-3/h4-5H,1-2,6-9H2,3H3.
What are the key properties of ethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate?
ethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate has a molecular weight of 259.40 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate is sourced from PubChem (CID 50941724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).