S-methyl 4-amino-1,1-dioxo-1,2-thiazole-5-carbothioate

C5H6N2O3S2 — CID 117218779

IUPACS-methyl 4-amino-1,1-dioxo-1,2-thiazole-5-carbothioate
SMILESCSC(=O)C1=C(N)C=NS1(=O)=O
InChIInChI=1S/C5H6N2O3S2/c1-11-5(8)4-3(6)2-7-12(4,9)10/h2H,6H2,1H3
InChIKeyFLEBXXRNDGAEAH-UHFFFAOYSA-N
MW206.25 g/mol
LogP-0.54
Rot. Bonds1

About S-methyl 4-amino-1,1-dioxo-1,2-thiazole-5-carbothioate

S-methyl 4-amino-1,1-dioxo-1,2-thiazole-5-carbothioate (PubChem CID 117218779) has the molecular formula C5H6N2O3S2 and a molecular weight of 206.25 g/mol. Its IUPAC name is S-methyl 4-amino-1,1-dioxo-1,2-thiazole-5-carbothioate.

Molecular Properties

Compound NameS-methyl 4-amino-1,1-dioxo-1,2-thiazole-5-carbothioate
PubChem CID117218779
Molecular FormulaC5H6N2O3S2
Molecular Weight206.25 g/mol
Exact Mass205.98
IUPAC NameS-methyl 4-amino-1,1-dioxo-1,2-thiazole-5-carbothioate
SMILESCSC(=O)C1=C(N)C=NS1(=O)=O
InChIInChI=1S/C5H6N2O3S2/c1-11-5(8)4-3(6)2-7-12(4,9)10/h2H,6H2,1H3
InChIKeyFLEBXXRNDGAEAH-UHFFFAOYSA-N
XLogP-0.54
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-methyl 4-amino-1,1-dioxo-1,2-thiazole-5-carbothioate 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 S-methyl 4-amino-1,1-dioxo-1,2-thiazole-5-carbothioate?
The IUPAC name of S-methyl 4-amino-1,1-dioxo-1,2-thiazole-5-carbothioate (CID 117218779) is S-methyl 4-amino-1,1-dioxo-1,2-thiazole-5-carbothioate.
What is the SMILES notation for S-methyl 4-amino-1,1-dioxo-1,2-thiazole-5-carbothioate?
The canonical SMILES for S-methyl 4-amino-1,1-dioxo-1,2-thiazole-5-carbothioate is CSC(=O)C1=C(N)C=NS1(=O)=O.
What is the InChIKey of S-methyl 4-amino-1,1-dioxo-1,2-thiazole-5-carbothioate?
The InChIKey is FLEBXXRNDGAEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O3S2/c1-11-5(8)4-3(6)2-7-12(4,9)10/h2H,6H2,1H3.
What are the key properties of S-methyl 4-amino-1,1-dioxo-1,2-thiazole-5-carbothioate?
S-methyl 4-amino-1,1-dioxo-1,2-thiazole-5-carbothioate has a molecular weight of 206.25 g/mol, XLogP of -0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 4-amino-1,1-dioxo-1,2-thiazole-5-carbothioate is sourced from PubChem (CID 117218779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).