1-(2-aminophenyl)-2,2-dimethylpropan-1-one;5-ethyl-6-methyl-1H-pyrimidine-2-thione

C18H25N3OS — CID 21278608

IUPAC1-(2-aminophenyl)-2,2-dimethylpropan-1-one;5-ethyl-6-methyl-1H-pyrimidine-2-thione
SMILESCC(C)(C)C(=O)c1ccccc1N.CCc1cnc(=S)[nH]c1C
InChIInChI=1S/C11H15NO.C7H10N2S/c1-11(2,3)10(13)8-6-4-5-7-9(8)12;1-3-6-4-8-7(10)9-5(6)2/h4-7H,12H2,1-3H3;4H,3H2,1-2H3,(H,8,9,10)
InChIKeyYXYXEKJMALZKIM-UHFFFAOYSA-N
MW331.49 g/mol
LogP4.51
Rot. Bonds2

About 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;5-ethyl-6-methyl-1H-pyrimidine-2-thione

1-(2-aminophenyl)-2,2-dimethylpropan-1-one;5-ethyl-6-methyl-1H-pyrimidine-2-thione (PubChem CID 21278608) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;5-ethyl-6-methyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name1-(2-aminophenyl)-2,2-dimethylpropan-1-one;5-ethyl-6-methyl-1H-pyrimidine-2-thione
PubChem CID21278608
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-(2-aminophenyl)-2,2-dimethylpropan-1-one;5-ethyl-6-methyl-1H-pyrimidine-2-thione
SMILESCC(C)(C)C(=O)c1ccccc1N.CCc1cnc(=S)[nH]c1C
InChIInChI=1S/C11H15NO.C7H10N2S/c1-11(2,3)10(13)8-6-4-5-7-9(8)12;1-3-6-4-8-7(10)9-5(6)2/h4-7H,12H2,1-3H3;4H,3H2,1-2H3,(H,8,9,10)
InChIKeyYXYXEKJMALZKIM-UHFFFAOYSA-N
XLogP4.51
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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bis(2-aminobenzoic acid);nickel
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2-aminobenzoic acid;propanoic acid
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2,2-dimethyl-1-(2-methyl-3-pyridinyl)propan-1-one
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6-amino-5-(2,2-dimethylpropanoyl)-1H-pyrimidin-2-one
CID 82076034
1-(2-hydroxyphenyl)-2,2-dimethylpropan-1-one
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2-aminobenzoic acid;N,N-diethylethanamine
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CID 178163170

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;5-ethyl-6-methyl-1H-pyrimidine-2-thione?
The IUPAC name of 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;5-ethyl-6-methyl-1H-pyrimidine-2-thione (CID 21278608) is 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;5-ethyl-6-methyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;5-ethyl-6-methyl-1H-pyrimidine-2-thione?
The canonical SMILES for 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;5-ethyl-6-methyl-1H-pyrimidine-2-thione is CC(C)(C)C(=O)c1ccccc1N.CCc1cnc(=S)[nH]c1C.
What is the InChIKey of 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;5-ethyl-6-methyl-1H-pyrimidine-2-thione?
The InChIKey is YXYXEKJMALZKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.C7H10N2S/c1-11(2,3)10(13)8-6-4-5-7-9(8)12;1-3-6-4-8-7(10)9-5(6)2/h4-7H,12H2,1-3H3;4H,3H2,1-2H3,(H,8,9,10).
What are the key properties of 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;5-ethyl-6-methyl-1H-pyrimidine-2-thione?
1-(2-aminophenyl)-2,2-dimethylpropan-1-one;5-ethyl-6-methyl-1H-pyrimidine-2-thione has a molecular weight of 331.49 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-2,2-dimethylpropan-1-one;5-ethyl-6-methyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 21278608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).