2-(2-methyl-1,4-dihydropyrimidin-6-yl)but-3-ynethioamide

C9H11N3S — CID 123370938

IUPAC2-(2-methyl-1,4-dihydropyrimidin-6-yl)but-3-ynethioamide
SMILESC#CC(C(N)=S)C1=CCN=C(C)N1
InChIInChI=1S/C9H11N3S/c1-3-7(9(10)13)8-4-5-11-6(2)12-8/h1,4,7H,5H2,2H3,(H2,10,13)(H,11,12)
InChIKeyWXIXHLUYZYXVQX-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.43
Rot. Bonds2

About 2-(2-methyl-1,4-dihydropyrimidin-6-yl)but-3-ynethioamide

2-(2-methyl-1,4-dihydropyrimidin-6-yl)but-3-ynethioamide (PubChem CID 123370938) has the molecular formula C9H11N3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 2-(2-methyl-1,4-dihydropyrimidin-6-yl)but-3-ynethioamide.

Molecular Properties

Compound Name2-(2-methyl-1,4-dihydropyrimidin-6-yl)but-3-ynethioamide
PubChem CID123370938
Molecular FormulaC9H11N3S
Molecular Weight193.27 g/mol
Exact Mass193.07
IUPAC Name2-(2-methyl-1,4-dihydropyrimidin-6-yl)but-3-ynethioamide
SMILESC#CC(C(N)=S)C1=CCN=C(C)N1
InChIInChI=1S/C9H11N3S/c1-3-7(9(10)13)8-4-5-11-6(2)12-8/h1,4,7H,5H2,2H3,(H2,10,13)(H,11,12)
InChIKeyWXIXHLUYZYXVQX-UHFFFAOYSA-N
XLogP0.43
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 94077036
2-(2-Methyl-1,4-dihydropyrimidin-6-yl)propanethioamide
CID 123182298
2-Cyano-2-(2-methyl-1,4-dihydropyrimidin-6-yl)ethanethioamide
CID 123701598
6-ethyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077023
2-Ethyl-6-isopropyl-pyrimidine-4-thiol
CID 94077046
2-[2-(diethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475406
2-[2-(dimethylamino)ethyl]-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475424

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,4-dihydropyrimidin-6-yl)but-3-ynethioamide?
The IUPAC name of 2-(2-methyl-1,4-dihydropyrimidin-6-yl)but-3-ynethioamide (CID 123370938) is 2-(2-methyl-1,4-dihydropyrimidin-6-yl)but-3-ynethioamide.
What is the SMILES notation for 2-(2-methyl-1,4-dihydropyrimidin-6-yl)but-3-ynethioamide?
The canonical SMILES for 2-(2-methyl-1,4-dihydropyrimidin-6-yl)but-3-ynethioamide is C#CC(C(N)=S)C1=CCN=C(C)N1.
What is the InChIKey of 2-(2-methyl-1,4-dihydropyrimidin-6-yl)but-3-ynethioamide?
The InChIKey is WXIXHLUYZYXVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c1-3-7(9(10)13)8-4-5-11-6(2)12-8/h1,4,7H,5H2,2H3,(H2,10,13)(H,11,12).
What are the key properties of 2-(2-methyl-1,4-dihydropyrimidin-6-yl)but-3-ynethioamide?
2-(2-methyl-1,4-dihydropyrimidin-6-yl)but-3-ynethioamide has a molecular weight of 193.27 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,4-dihydropyrimidin-6-yl)but-3-ynethioamide is sourced from PubChem (CID 123370938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).