1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine

C15H18BrN3S — CID 82969621

IUPAC1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1Sc1nccc(C)n1
InChIInChI=1S/C15H18BrN3S/c1-4-17-11(3)13-6-5-12(16)9-14(13)20-15-18-8-7-10(2)19-15/h5-9,11,17H,4H2,1-3H3
InChIKeyZYLQAQRHSOFHDQ-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.37
Rot. Bonds5

About 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine

1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine (PubChem CID 82969621) has the molecular formula C15H18BrN3S and a molecular weight of 352.30 g/mol. Its IUPAC name is 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine
PubChem CID82969621
Molecular FormulaC15H18BrN3S
Molecular Weight352.30 g/mol
Exact Mass351.04
IUPAC Name1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Br)cc1Sc1nccc(C)n1
InChIInChI=1S/C15H18BrN3S/c1-4-17-11(3)13-6-5-12(16)9-14(13)20-15-18-8-7-10(2)19-15/h5-9,11,17H,4H2,1-3H3
InChIKeyZYLQAQRHSOFHDQ-UHFFFAOYSA-N
XLogP4.37
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine
CID 82969845
1-(4-bromo-2-pyridin-4-ylsulfanylphenyl)-N-ethylethanamine
CID 82969170
1-[5-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanol
CID 82972733
N-ethyl-1-[4-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine
CID 62268390
1-[4-bromo-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
CID 82976134
1-(4-bromo-2-propan-2-ylsulfanylphenyl)-N-ethylethanamine
CID 82969763
N-[1-[4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 82969605
N-[[4-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 63807555
1-[4-bromo-2-[2-(dimethylamino)ethylsulfanyl]phenyl]-N-ethylethanamine
CID 82969017
(1R)-1-(4-bromo-2-pyridinyl)-N-ethylethanamine
CID 163278429
1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
CID 82969989
4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol
CID 102477805

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine (CID 82969621) is 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine is CCNC(C)c1ccc(Br)cc1Sc1nccc(C)n1.
What is the InChIKey of 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine?
The InChIKey is ZYLQAQRHSOFHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3S/c1-4-17-11(3)13-6-5-12(16)9-14(13)20-15-18-8-7-10(2)19-15/h5-9,11,17H,4H2,1-3H3.
What are the key properties of 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine?
1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine has a molecular weight of 352.30 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine is sourced from PubChem (CID 82969621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).