1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone

C15H17BrN2O3S — CID 4749089

IUPAC1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone
SMILESC=C1NC(=S)NC(c2cc(Br)c(O)c(OCC)c2)C1C(C)=O
InChIInChI=1S/C15H17BrN2O3S/c1-4-21-11-6-9(5-10(16)14(11)20)13-12(8(3)19)7(2)17-15(22)18-13/h5-6,12-13,20H,2,4H2,1,3H3,(H2,17,18,22)
InChIKeySEBFIHPYHACMTH-UHFFFAOYSA-N
MW385.28 g/mol
LogP2.79
Rot. Bonds4

About 1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone

1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone (PubChem CID 4749089) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is 1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone
PubChem CID4749089
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Name1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone
SMILESC=C1NC(=S)NC(c2cc(Br)c(O)c(OCC)c2)C1C(C)=O
InChIInChI=1S/C15H17BrN2O3S/c1-4-21-11-6-9(5-10(16)14(11)20)13-12(8(3)19)7(2)17-15(22)18-13/h5-6,12-13,20H,2,4H2,1,3H3,(H2,17,18,22)
InChIKeySEBFIHPYHACMTH-UHFFFAOYSA-N
XLogP2.79
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 1012482
methyl (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500314
5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 4752887
(2S)-2-[4-[(4S,5S)-5-acetyl-6-methylidene-2-sulfanylidene-1,3-diazinan-4-yl]-2-methoxyphenoxy]propanoate
CID 2217341
2-bromo-6-ethoxy-4-pyrrolidin-2-ylphenol
CID 130148506
methyl (4R,5R)-4-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2234749
(4R,5R)-4-(3-ethoxy-4-hydroxyphenyl)-N-(2-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2138725
(4S,5R)-5-benzoyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methylidene-1,3-diazinan-2-one
CID 2200788
methyl (4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1347807
ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3288610
(4S,5R)-N-benzyl-4-(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2239108
methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845903

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone?
The IUPAC name of 1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone (CID 4749089) is 1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone.
What is the SMILES notation for 1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone?
The canonical SMILES for 1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone is C=C1NC(=S)NC(c2cc(Br)c(O)c(OCC)c2)C1C(C)=O.
What is the InChIKey of 1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone?
The InChIKey is SEBFIHPYHACMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c1-4-21-11-6-9(5-10(16)14(11)20)13-12(8(3)19)7(2)17-15(22)18-13/h5-6,12-13,20H,2,4H2,1,3H3,(H2,17,18,22).
What are the key properties of 1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone?
1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone has a molecular weight of 385.28 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]ethanone is sourced from PubChem (CID 4749089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).