2-(4,6-dimethylpyrimidin-2-yl)ethanethioamide

C8H11N3S — CID 3038303

IUPAC2-(4,6-dimethylpyrimidin-2-yl)ethanethioamide
SMILESCc1cc(C)nc(CC(N)=S)n1
InChIInChI=1S/C8H11N3S/c1-5-3-6(2)11-8(10-5)4-7(9)12/h3H,4H2,1-2H3,(H2,9,12)
InChIKeyBQWHELSEMLNEEF-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.92
Rot. Bonds2

About 2-(4,6-dimethylpyrimidin-2-yl)ethanethioamide

2-(4,6-dimethylpyrimidin-2-yl)ethanethioamide (PubChem CID 3038303) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)ethanethioamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)ethanethioamide
PubChem CID3038303
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)ethanethioamide
SMILESCc1cc(C)nc(CC(N)=S)n1
InChIInChI=1S/C8H11N3S/c1-5-3-6(2)11-8(10-5)4-7(9)12/h3H,4H2,1-2H3,(H2,9,12)
InChIKeyBQWHELSEMLNEEF-UHFFFAOYSA-N
XLogP0.92
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-4,6-dimethyl pyrimidine
CID 13021
2-Chloro-4,6-dimethylpyrimidine
CID 20550
4-Methyl-6-(trifluoromethyl)-2-pyrimidinamine
CID 600769
2,6-Dimethyl-4-aminopyrimidine
CID 68039
4,6-Dimethylpyrimidin-2-ylthiourea
CID 747500
4,6-Dimethyl-2-(methylsulfanyl)pyrimidine
CID 12343174
2-(4,6-Dimethylpyrimidin-2-yl)acetamide
CID 659932
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-ethyl-4,5-dihydro-1H-imidazole-1-carbothioamide
CID 753519
1-Cyano-1-(4,6-dimethylpyrimidin-2-yl)-3,3-dimethylthiourea
CID 847357
N,4,6-Trimethyl-2-pyrimidinamine
CID 12223747
2-Fluoro-4,6-dimethylpyrimidine
CID 15738775
2-[(4,6-dimethyl-2-pyrimidinyl)amino]-N-methyl-4,5-dihydro-1H-imidazole-1-carbothioamide
CID 938883

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)ethanethioamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)ethanethioamide (CID 3038303) is 2-(4,6-dimethylpyrimidin-2-yl)ethanethioamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)ethanethioamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)ethanethioamide is Cc1cc(C)nc(CC(N)=S)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)ethanethioamide?
The InChIKey is BQWHELSEMLNEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-5-3-6(2)11-8(10-5)4-7(9)12/h3H,4H2,1-2H3,(H2,9,12).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)ethanethioamide?
2-(4,6-dimethylpyrimidin-2-yl)ethanethioamide has a molecular weight of 181.26 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)ethanethioamide is sourced from PubChem (CID 3038303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).