N-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine

C16H18Cl2N2S — CID 114864921

IUPACN-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(Cl)ccc1Sc1ncccc1Cl
InChIInChI=1S/C16H18Cl2N2S/c1-11(2)9-19-10-12-8-13(17)5-6-15(12)21-16-14(18)4-3-7-20-16/h3-8,11,19H,9-10H2,1-2H3
InChIKeyKHGUCPUPDQQUTF-UHFFFAOYSA-N
MW341.31 g/mol
LogP5.29
Rot. Bonds6

About N-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine

N-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 114864921) has the molecular formula C16H18Cl2N2S and a molecular weight of 341.31 g/mol. Its IUPAC name is N-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID114864921
Molecular FormulaC16H18Cl2N2S
Molecular Weight341.31 g/mol
Exact Mass340.06
IUPAC NameN-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(Cl)ccc1Sc1ncccc1Cl
InChIInChI=1S/C16H18Cl2N2S/c1-11(2)9-19-10-12-8-13(17)5-6-15(12)21-16-14(18)4-3-7-20-16/h3-8,11,19H,9-10H2,1-2H3
InChIKeyKHGUCPUPDQQUTF-UHFFFAOYSA-N
XLogP5.29
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.31
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]-N-methylmethanamine
CID 114864925
N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864701
N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864659
N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107783051
N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine
CID 114864195
5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]benzaldehyde
CID 114863747
2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine
CID 114866444
2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 114865242
N-[[5-chloro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 106926632
1-[2-[(3-bromo-2-pyridinyl)sulfanyl]-5-chlorophenyl]propan-2-amine
CID 114866424
(1R)-1-[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine
CID 78992849
N-[[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 81159226

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine (CID 114864921) is N-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc(Cl)ccc1Sc1ncccc1Cl.
What is the InChIKey of N-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is KHGUCPUPDQQUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2S/c1-11(2)9-19-10-12-8-13(17)5-6-15(12)21-16-14(18)4-3-7-20-16/h3-8,11,19H,9-10H2,1-2H3.
What are the key properties of N-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine?
N-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 341.31 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114864921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).