1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine

C13H12Cl2N2S — CID 114864925

IUPAC1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1Sc1ncccc1Cl
InChIInChI=1S/C13H12Cl2N2S/c1-16-8-9-7-10(14)4-5-12(9)18-13-11(15)3-2-6-17-13/h2-7,16H,8H2,1H3
InChIKeyDIXGAGRQDGUPAH-UHFFFAOYSA-N
MW299.23 g/mol
LogP4.26
Rot. Bonds4

About 1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine

1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine (PubChem CID 114864925) has the molecular formula C13H12Cl2N2S and a molecular weight of 299.23 g/mol. Its IUPAC name is 1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine
PubChem CID114864925
Molecular FormulaC13H12Cl2N2S
Molecular Weight299.23 g/mol
Exact Mass298.01
IUPAC Name1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1Sc1ncccc1Cl
InChIInChI=1S/C13H12Cl2N2S/c1-16-8-9-7-10(14)4-5-12(9)18-13-11(15)3-2-6-17-13/h2-7,16H,8H2,1H3
InChIKeyDIXGAGRQDGUPAH-UHFFFAOYSA-N
XLogP4.26
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 114864921
1-[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylmethanamine
CID 106926417
2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine
CID 114866444
1-[5-chloro-2-(2-methylphenyl)sulfanylphenyl]-N-methylmethanamine
CID 114864440
5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]benzaldehyde
CID 114863747
1-[5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]-N-methylmethanamine
CID 114864516
N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine
CID 114864195
1-(5-chloro-2-propan-2-ylsulfanylphenyl)-N-methylmethanamine
CID 82553451
N-[[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 81159226
3-[2-(2,4-dichlorophenyl)sulfanyl-3-pyridinyl]propan-1-amine
CID 170878302
1-[2-[(3-bromo-2-pyridinyl)sulfanyl]-5-chlorophenyl]propan-2-amine
CID 114866424
1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine
CID 114863850

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine (CID 114864925) is 1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine is CNCc1cc(Cl)ccc1Sc1ncccc1Cl.
What is the InChIKey of 1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine?
The InChIKey is DIXGAGRQDGUPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2S/c1-16-8-9-7-10(14)4-5-12(9)18-13-11(15)3-2-6-17-13/h2-7,16H,8H2,1H3.
What are the key properties of 1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine?
1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine has a molecular weight of 299.23 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 114864925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).