1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one

C15H13BrN2OS — CID 2801899

IUPAC1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one
SMILESCc1cc(C)nc(SC=CC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C15H13BrN2OS/c1-10-8-11(2)18-15(17-10)20-7-6-14(19)12-4-3-5-13(16)9-12/h3-9H,1-2H3
InChIKeyVKKNXGXXFFNEPS-UHFFFAOYSA-N
MW349.25 g/mol
LogP4.34
Rot. Bonds4

About 1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one

1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one (PubChem CID 2801899) has the molecular formula C15H13BrN2OS and a molecular weight of 349.25 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one
PubChem CID2801899
Molecular FormulaC15H13BrN2OS
Molecular Weight349.25 g/mol
Exact Mass347.99
IUPAC Name1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one
SMILESCc1cc(C)nc(SC=CC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C15H13BrN2OS/c1-10-8-11(2)18-15(17-10)20-7-6-14(19)12-4-3-5-13(16)9-12/h3-9H,1-2H3
InChIKeyVKKNXGXXFFNEPS-UHFFFAOYSA-N
XLogP4.34
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-3-(4-chlorophenyl)sulfanylprop-2-en-1-one
CID 554741
3-(1,3-benzoxazol-2-ylsulfanyl)-1-(3-bromophenyl)prop-2-en-1-one
CID 4075683
1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 2806204
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CID 5068538
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CID 76951500
(2Z)-1-(3-bromophenyl)-2-hydroxyiminoethanone
CID 125475811
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CID 123139887
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
1-(3-bromophenyl)-5,5-dichloropenta-2,4-dien-1-one
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(E)-3-(7-bromonaphthalen-2-yl)-1-(3-bromophenyl)prop-2-en-1-one
CID 122677119
3-bromo-N-[2-[2-(4,6-dimethylpyrimidin-2-yl)hydrazinyl]-2-oxoethyl]benzamide
CID 26121561
3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]benzamide
CID 108765874

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one?
The IUPAC name of 1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one (CID 2801899) is 1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one.
What is the SMILES notation for 1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one?
The canonical SMILES for 1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one is Cc1cc(C)nc(SC=CC(=O)c2cccc(Br)c2)n1.
What is the InChIKey of 1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one?
The InChIKey is VKKNXGXXFFNEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2OS/c1-10-8-11(2)18-15(17-10)20-7-6-14(19)12-4-3-5-13(16)9-12/h3-9H,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one?
1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one has a molecular weight of 349.25 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(4,6-dimethylpyrimidin-2-yl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 2801899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).