N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine

C13H14ClN3S — CID 114864195

IUPACN-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine
SMILESCCNCc1cc(Cl)ccc1Sc1ncccn1
InChIInChI=1S/C13H14ClN3S/c1-2-15-9-10-8-11(14)4-5-12(10)18-13-16-6-3-7-17-13/h3-8,15H,2,9H2,1H3
InChIKeyKHTZJVAECGWVAZ-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.39
Rot. Bonds5

About N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine

N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine (PubChem CID 114864195) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine
PubChem CID114864195
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC NameN-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine
SMILESCCNCc1cc(Cl)ccc1Sc1ncccn1
InChIInChI=1S/C13H14ClN3S/c1-2-15-9-10-8-11(14)4-5-12(10)18-13-16-6-3-7-17-13/h3-8,15H,2,9H2,1H3
InChIKeyKHTZJVAECGWVAZ-UHFFFAOYSA-N
XLogP3.39
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine
CID 63805494
N-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 106926444
N-[(5-chloro-2-methylsulfanylphenyl)methyl]ethanamine
CID 82553412
N-[[2-(2-bromophenyl)sulfanyl-5-chlorophenyl]methyl]ethanamine
CID 114864304
N-[(4-chloro-2-pyridin-2-ylsulfanylphenyl)methyl]ethanamine
CID 114864071
N-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 114864921
N-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine
CID 114864141
3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 114865002
1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine
CID 114864925
N-[(5-chloro-2-pyridin-4-ylsulfanylphenyl)methyl]propan-1-amine
CID 114865041
N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]ethanamine
CID 114864111
N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864659

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine (CID 114864195) is N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine is CCNCc1cc(Cl)ccc1Sc1ncccn1.
What is the InChIKey of N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine?
The InChIKey is KHTZJVAECGWVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c1-2-15-9-10-8-11(14)4-5-12(10)18-13-16-6-3-7-17-13/h3-8,15H,2,9H2,1H3.
What are the key properties of N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine?
N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine has a molecular weight of 279.80 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 114864195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).