4-(4-bromophenyl)-3-ethyl-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid

C14H15BrN2O2S — CID 57163936

IUPAC4-(4-bromophenyl)-3-ethyl-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
SMILESCCN1C(=S)N=C(C)C(C(=O)O)C1c1ccc(Br)cc1
InChIInChI=1S/C14H15BrN2O2S/c1-3-17-12(9-4-6-10(15)7-5-9)11(13(18)19)8(2)16-14(17)20/h4-7,11-12H,3H2,1-2H3,(H,18,19)
InChIKeyUAIGERUVJIBFCC-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.27
Rot. Bonds3

About 4-(4-bromophenyl)-3-ethyl-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid

4-(4-bromophenyl)-3-ethyl-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid (PubChem CID 57163936) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-ethyl-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-ethyl-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
PubChem CID57163936
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name4-(4-bromophenyl)-3-ethyl-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid
SMILESCCN1C(=S)N=C(C)C(C(=O)O)C1c1ccc(Br)cc1
InChIInChI=1S/C14H15BrN2O2S/c1-3-17-12(9-4-6-10(15)7-5-9)11(13(18)19)8(2)16-14(17)20/h4-7,11-12H,3H2,1-2H3,(H,18,19)
InChIKeyUAIGERUVJIBFCC-UHFFFAOYSA-N
XLogP3.27
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-ethyl-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-3-ethyl-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid (CID 57163936) is 4-(4-bromophenyl)-3-ethyl-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-3-ethyl-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-3-ethyl-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid is CCN1C(=S)N=C(C)C(C(=O)O)C1c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-ethyl-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid?
The InChIKey is UAIGERUVJIBFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-3-17-12(9-4-6-10(15)7-5-9)11(13(18)19)8(2)16-14(17)20/h4-7,11-12H,3H2,1-2H3,(H,18,19).
What are the key properties of 4-(4-bromophenyl)-3-ethyl-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid?
4-(4-bromophenyl)-3-ethyl-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid has a molecular weight of 355.26 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-ethyl-6-methyl-2-sulfanylidene-4,5-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 57163936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).