3,5-dimethyl-1,2-thiazole-4-carbothioic S-acid

C6H7NOS2 — CID 141055273

IUPAC3,5-dimethyl-1,2-thiazole-4-carbothioic S-acid
SMILESCc1nsc(C)c1C(=O)S
InChIInChI=1S/C6H7NOS2/c1-3-5(6(8)9)4(2)10-7-3/h1-2H3,(H,8,9)
InChIKeyIAYCSDDPPTZOJD-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.83
Rot. Bonds1

About 3,5-dimethyl-1,2-thiazole-4-carbothioic S-acid

3,5-dimethyl-1,2-thiazole-4-carbothioic S-acid (PubChem CID 141055273) has the molecular formula C6H7NOS2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 3,5-dimethyl-1,2-thiazole-4-carbothioic S-acid.

Molecular Properties

Compound Name3,5-dimethyl-1,2-thiazole-4-carbothioic S-acid
PubChem CID141055273
Molecular FormulaC6H7NOS2
Molecular Weight173.26 g/mol
Exact Mass173.00
IUPAC Name3,5-dimethyl-1,2-thiazole-4-carbothioic S-acid
SMILESCc1nsc(C)c1C(=O)S
InChIInChI=1S/C6H7NOS2/c1-3-5(6(8)9)4(2)10-7-3/h1-2H3,(H,8,9)
InChIKeyIAYCSDDPPTZOJD-UHFFFAOYSA-N
XLogP1.83
TPSA29.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trimethyl-1,2-thiazole
CID 581460
1-(3,5-dimethyl-1,2-thiazol-4-yl)-2-phenylethanone
CID 14042844
5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 2465960
5-cyano-3-methyl-1,2-thiazole-4-carboxylic acid
CID 82413415
4-fluoro-3,5-dimethyl-1,2-thiazole
CID 129033118
1-[5-(3,5-difluoroanilino)-3-methyl-1,2-thiazol-4-yl]ethanone
CID 79375410
5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60869983
propyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 112723364
3-methyl-5-[(4-methylphenyl)sulfonylamino]-1,2-thiazole-4-carboxylic acid
CID 60868846
5-[dimethylsulfamoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402264
5-[2,2-dimethylpropanoyl(methyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79401922
3-methyl-5-[methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402092

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,2-thiazole-4-carbothioic S-acid?
The IUPAC name of 3,5-dimethyl-1,2-thiazole-4-carbothioic S-acid (CID 141055273) is 3,5-dimethyl-1,2-thiazole-4-carbothioic S-acid.
What is the SMILES notation for 3,5-dimethyl-1,2-thiazole-4-carbothioic S-acid?
The canonical SMILES for 3,5-dimethyl-1,2-thiazole-4-carbothioic S-acid is Cc1nsc(C)c1C(=O)S.
What is the InChIKey of 3,5-dimethyl-1,2-thiazole-4-carbothioic S-acid?
The InChIKey is IAYCSDDPPTZOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NOS2/c1-3-5(6(8)9)4(2)10-7-3/h1-2H3,(H,8,9).
What are the key properties of 3,5-dimethyl-1,2-thiazole-4-carbothioic S-acid?
3,5-dimethyl-1,2-thiazole-4-carbothioic S-acid has a molecular weight of 173.26 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,2-thiazole-4-carbothioic S-acid is sourced from PubChem (CID 141055273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).