3,3-dimethylbutyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

C12H20N2O2S — CID 113221509

IUPAC3,3-dimethylbutyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OCCC(C)(C)C
InChIInChI=1S/C12H20N2O2S/c1-8-9(10(13-5)17-14-8)11(15)16-7-6-12(2,3)4/h13H,6-7H2,1-5H3
InChIKeyDOVRENFIMCYTNK-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.09
Rot. Bonds4

About 3,3-dimethylbutyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate

3,3-dimethylbutyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (PubChem CID 113221509) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3,3-dimethylbutyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
PubChem CID113221509
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name3,3-dimethylbutyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
SMILESCNc1snc(C)c1C(=O)OCCC(C)(C)C
InChIInChI=1S/C12H20N2O2S/c1-8-9(10(13-5)17-14-8)11(15)16-7-6-12(2,3)4/h13H,6-7H2,1-5H3
InChIKeyDOVRENFIMCYTNK-UHFFFAOYSA-N
XLogP3.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The IUPAC name of 3,3-dimethylbutyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate (CID 113221509) is 3,3-dimethylbutyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is CNc1snc(C)c1C(=O)OCCC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
The InChIKey is DOVRENFIMCYTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-8-9(10(13-5)17-14-8)11(15)16-7-6-12(2,3)4/h13H,6-7H2,1-5H3.
What are the key properties of 3,3-dimethylbutyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate?
3,3-dimethylbutyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate has a molecular weight of 256.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 113221509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).