3-[Methyl(prop-2-enylthiothioxomethyl)amino]thiolane-1,1-dione

C9H15NO2S3 — CID 3784415

IUPACprop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
SMILESCN(C1CCS(=O)(=O)C1)C(=S)SCC=C
InChIInChI=1S/C9H15NO2S3/c1-3-5-14-9(13)10(2)8-4-6-15(11,12)7-8/h3,8H,1,4-7H2,2H3
InChIKeyZWPIDUZXFRPQGB-UHFFFAOYSA-N
MW265.40 g/mol
LogP1.50
Rot. Bonds4

About 3-[Methyl(prop-2-enylthiothioxomethyl)amino]thiolane-1,1-dione

3-[Methyl(prop-2-enylthiothioxomethyl)amino]thiolane-1,1-dione (PubChem CID 3784415) has the molecular formula C9H15NO2S3 and a molecular weight of 265.40 g/mol. Its IUPAC name is prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate.

Molecular Properties

Compound Name3-[Methyl(prop-2-enylthiothioxomethyl)amino]thiolane-1,1-dione
PubChem CID3784415
Molecular FormulaC9H15NO2S3
Molecular Weight265.40 g/mol
Exact Mass265.03
IUPAC Nameprop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate
SMILESCN(C1CCS(=O)(=O)C1)C(=S)SCC=C
InChIInChI=1S/C9H15NO2S3/c1-3-5-14-9(13)10(2)8-4-6-15(11,12)7-8/h3,8H,1,4-7H2,2H3
InChIKeyZWPIDUZXFRPQGB-UHFFFAOYSA-N
XLogP1.50
TPSA103.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity345

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 51.50
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 3-[Methyl(prop-2-enylthiothioxomethyl)amino]thiolane-1,1-dione 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 (1,1-dioxidotetrahydrothiophen-3-yl)methylcarbamodithioate
CID 4318230
3-[(Butylthiothioxomethyl)methylamino]thiolane-1,1-dione
CID 2896475
Allyl 1,1-dioxidotetrahydrothien-3-yldithiocarbamate
CID 2831167
(1,1-Dioxido-2,5-dihydrothiophen-3-yl)methyl (1,1-dioxidotetrahydrothiophen-3-yl)methylcarbamodithioate
CID 3147428
potassium (Z)-3-[methyl(propan-2-yl)carbamothioyl]sulfanylprop-1-ene-1-sulfonate
CID 154707762
(3S)-N-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 52146666
(3S)-1,1-dioxo-N-propan-2-yl-N-prop-2-enylthiolan-3-amine
CID 70659127
1,1-dioxo-N-propan-2-yl-N-prop-2-enylthiolan-3-amine
CID 70660669
N-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 75791858
ethane;N-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 144145285
[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 2048698
[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl] N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamodithioate
CID 2048699

Frequently Asked Questions

What is the IUPAC name of 3-[Methyl(prop-2-enylthiothioxomethyl)amino]thiolane-1,1-dione?
The IUPAC name of 3-[Methyl(prop-2-enylthiothioxomethyl)amino]thiolane-1,1-dione (CID 3784415) is prop-2-enyl N-(1,1-dioxothiolan-3-yl)-N-methylcarbamodithioate.
What is the SMILES notation for 3-[Methyl(prop-2-enylthiothioxomethyl)amino]thiolane-1,1-dione?
The canonical SMILES for 3-[Methyl(prop-2-enylthiothioxomethyl)amino]thiolane-1,1-dione is CN(C1CCS(=O)(=O)C1)C(=S)SCC=C.
What is the InChIKey of 3-[Methyl(prop-2-enylthiothioxomethyl)amino]thiolane-1,1-dione?
The InChIKey is ZWPIDUZXFRPQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S3/c1-3-5-14-9(13)10(2)8-4-6-15(11,12)7-8/h3,8H,1,4-7H2,2H3.
What are the key properties of 3-[Methyl(prop-2-enylthiothioxomethyl)amino]thiolane-1,1-dione?
3-[Methyl(prop-2-enylthiothioxomethyl)amino]thiolane-1,1-dione has a molecular weight of 265.40 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[Methyl(prop-2-enylthiothioxomethyl)amino]thiolane-1,1-dione is sourced from PubChem (CID 3784415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).