S-methyl 2-methyl-4,5-dihydro-1,3-thiazole-4-carbothioate

C6H9NOS2 — CID 59645498

IUPACS-methyl 2-methyl-4,5-dihydro-1,3-thiazole-4-carbothioate
SMILESCSC(=O)C1CSC(C)=N1
InChIInChI=1S/C6H9NOS2/c1-4-7-5(3-10-4)6(8)9-2/h5H,3H2,1-2H3
InChIKeyXWBZQPFDAREYOZ-UHFFFAOYSA-N
MW175.28 g/mol
LogP1.41
Rot. Bonds1

About S-methyl 2-methyl-4,5-dihydro-1,3-thiazole-4-carbothioate

S-methyl 2-methyl-4,5-dihydro-1,3-thiazole-4-carbothioate (PubChem CID 59645498) has the molecular formula C6H9NOS2 and a molecular weight of 175.28 g/mol. Its IUPAC name is S-methyl 2-methyl-4,5-dihydro-1,3-thiazole-4-carbothioate.

Molecular Properties

Compound NameS-methyl 2-methyl-4,5-dihydro-1,3-thiazole-4-carbothioate
PubChem CID59645498
Molecular FormulaC6H9NOS2
Molecular Weight175.28 g/mol
Exact Mass175.01
IUPAC NameS-methyl 2-methyl-4,5-dihydro-1,3-thiazole-4-carbothioate
SMILESCSC(=O)C1CSC(C)=N1
InChIInChI=1S/C6H9NOS2/c1-4-7-5(3-10-4)6(8)9-2/h5H,3H2,1-2H3
InChIKeyXWBZQPFDAREYOZ-UHFFFAOYSA-N
XLogP1.41
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-methyl 2-methyl-4,5-dihydro-1,3-thiazole-4-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 2-methyl-4,5-dihydro-1,3-thiazole-4-carbothioate?
The IUPAC name of S-methyl 2-methyl-4,5-dihydro-1,3-thiazole-4-carbothioate (CID 59645498) is S-methyl 2-methyl-4,5-dihydro-1,3-thiazole-4-carbothioate.
What is the SMILES notation for S-methyl 2-methyl-4,5-dihydro-1,3-thiazole-4-carbothioate?
The canonical SMILES for S-methyl 2-methyl-4,5-dihydro-1,3-thiazole-4-carbothioate is CSC(=O)C1CSC(C)=N1.
What is the InChIKey of S-methyl 2-methyl-4,5-dihydro-1,3-thiazole-4-carbothioate?
The InChIKey is XWBZQPFDAREYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS2/c1-4-7-5(3-10-4)6(8)9-2/h5H,3H2,1-2H3.
What are the key properties of S-methyl 2-methyl-4,5-dihydro-1,3-thiazole-4-carbothioate?
S-methyl 2-methyl-4,5-dihydro-1,3-thiazole-4-carbothioate has a molecular weight of 175.28 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-methyl-4,5-dihydro-1,3-thiazole-4-carbothioate is sourced from PubChem (CID 59645498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).