1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine

C12H12ClN3S — CID 55130165

IUPAC1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine
SMILESCC(N)c1ccc(Sc2ncccn2)c(Cl)c1
InChIInChI=1S/C12H12ClN3S/c1-8(14)9-3-4-11(10(13)7-9)17-12-15-5-2-6-16-12/h2-8H,14H2,1H3
InChIKeyYBEDSBDAUPOUKO-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.30
Rot. Bonds3

About 1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine

1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine (PubChem CID 55130165) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is 1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine
PubChem CID55130165
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine
SMILESCC(N)c1ccc(Sc2ncccn2)c(Cl)c1
InChIInChI=1S/C12H12ClN3S/c1-8(14)9-3-4-11(10(13)7-9)17-12-15-5-2-6-16-12/h2-8H,14H2,1H3
InChIKeyYBEDSBDAUPOUKO-UHFFFAOYSA-N
XLogP3.30
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine
CID 78992849
1-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanamine
CID 62912969
(1S)-1-[3-chloro-4-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
CID 78944443
(1R)-1-[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]ethanamine
CID 63532454
(1S)-1-[3-chloro-4-(2,5-dichlorophenyl)sulfanylphenyl]ethanamine
CID 78944427
(1S)-1-[3-chloro-4-(2,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 78944451
(1S)-1-[4-[(3-chloro-2-pyridinyl)sulfanyl]-3-fluorophenyl]ethanamine
CID 78992850
(1R)-1-[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]ethanamine
CID 55184274
1-[3-chloro-4-(2,5-dimethylphenyl)sulfanylphenyl]ethanamine
CID 63532150
1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 62911755
(1S)-1-[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]ethanamine
CID 78938909
1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923212

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine?
The IUPAC name of 1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine (CID 55130165) is 1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine.
What is the SMILES notation for 1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine?
The canonical SMILES for 1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine is CC(N)c1ccc(Sc2ncccn2)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine?
The InChIKey is YBEDSBDAUPOUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c1-8(14)9-3-4-11(10(13)7-9)17-12-15-5-2-6-16-12/h2-8H,14H2,1H3.
What are the key properties of 1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine?
1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine has a molecular weight of 265.77 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyrimidin-2-ylsulfanylphenyl)ethanamine is sourced from PubChem (CID 55130165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).