1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

C14H14Br2N2O2S — CID 110529169

IUPAC1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)N(C)C(=S)NC1c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H14Br2N2O2S/c1-6-11(7(2)19)12(17-14(21)18(6)3)8-4-9(15)13(20)10(16)5-8/h4-5,12,20H,1-3H3,(H,17,21)
InChIKeyJWSJUJLMCPNIBC-UHFFFAOYSA-N
MW434.15 g/mol
LogP3.64
Rot. Bonds2

About 1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (PubChem CID 110529169) has the molecular formula C14H14Br2N2O2S and a molecular weight of 434.15 g/mol. Its IUPAC name is 1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
PubChem CID110529169
Molecular FormulaC14H14Br2N2O2S
Molecular Weight434.15 g/mol
Exact Mass431.91
IUPAC Name1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(C)N(C)C(=S)NC1c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C14H14Br2N2O2S/c1-6-11(7(2)19)12(17-14(21)18(6)3)8-4-9(15)13(20)10(16)5-8/h4-5,12,20H,1-3H3,(H,17,21)
InChIKeyJWSJUJLMCPNIBC-UHFFFAOYSA-N
XLogP3.64
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.15
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (6S)-6-(3-bromo-4,5-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1310348
4-(3,5-dibromo-4-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529170
1-[3,4-dimethyl-6-[4-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528968
1-[(6R)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 124605450
1-[6-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110529083
1-[6-[3-methoxy-4-(2-methylpropoxy)phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528866
1-[6-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110529209
[6-(4-bromophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528787
methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3255587
N,N,3,4-tetramethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 18079465
1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 1012482
ethyl (6S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1050039

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The IUPAC name of 1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (CID 110529169) is 1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is CC(=O)C1=C(C)N(C)C(=S)NC1c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The InChIKey is JWSJUJLMCPNIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2N2O2S/c1-6-11(7(2)19)12(17-14(21)18(6)3)8-4-9(15)13(20)10(16)5-8/h4-5,12,20H,1-3H3,(H,17,21).
What are the key properties of 1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone has a molecular weight of 434.15 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is sourced from PubChem (CID 110529169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).