1-[3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine

C15H18BrN3S — CID 62912275

IUPAC1-[3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Sc2ncc(C)cn2)c(Br)c1
InChIInChI=1S/C15H18BrN3S/c1-4-17-11(3)12-5-6-14(13(16)7-12)20-15-18-8-10(2)9-19-15/h5-9,11,17H,4H2,1-3H3
InChIKeyPEEIGSKNGKSBNK-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.37
Rot. Bonds5

About 1-[3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine

1-[3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine (PubChem CID 62912275) has the molecular formula C15H18BrN3S and a molecular weight of 352.30 g/mol. Its IUPAC name is 1-[3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine
PubChem CID62912275
Molecular FormulaC15H18BrN3S
Molecular Weight352.30 g/mol
Exact Mass351.04
IUPAC Name1-[3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(Sc2ncc(C)cn2)c(Br)c1
InChIInChI=1S/C15H18BrN3S/c1-4-17-11(3)12-5-6-14(13(16)7-12)20-15-18-8-10(2)9-19-15/h5-9,11,17H,4H2,1-3H3
InChIKeyPEEIGSKNGKSBNK-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-[3-bromo-4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]-N-ethylethanamine
CID 102925144
2-bromo-4-[1-(ethylamino)ethyl]phenol
CID 62910509
3-[2-bromo-4-[1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 62910538
N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 63532313
N-[1-[3-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 62910715
N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine
CID 63533655
N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 63533344
N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62912795
N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 63531992
N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine
CID 63532594
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
N-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 63813198

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine?
The IUPAC name of 1-[3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine (CID 62912275) is 1-[3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine?
The canonical SMILES for 1-[3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine is CCNC(C)c1ccc(Sc2ncc(C)cn2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine?
The InChIKey is PEEIGSKNGKSBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3S/c1-4-17-11(3)12-5-6-14(13(16)7-12)20-15-18-8-10(2)9-19-15/h5-9,11,17H,4H2,1-3H3.
What are the key properties of 1-[3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine?
1-[3-bromo-4-(5-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-[3-bromo-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]-N-ethylethanamine is sourced from PubChem (CID 62912275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).