1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine

C16H19ClN2S — CID 114790588

IUPAC1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(SCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C16H19ClN2S/c1-3-18-12(2)16-9-8-15(10-19-16)20-11-13-4-6-14(17)7-5-13/h4-10,12,18H,3,11H2,1-2H3
InChIKeyKGNQMJRWTCUCOO-UHFFFAOYSA-N
MW306.86 g/mol
LogP4.70
Rot. Bonds6

About 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine

1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine (PubChem CID 114790588) has the molecular formula C16H19ClN2S and a molecular weight of 306.86 g/mol. Its IUPAC name is 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine
PubChem CID114790588
Molecular FormulaC16H19ClN2S
Molecular Weight306.86 g/mol
Exact Mass306.10
IUPAC Name1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(SCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C16H19ClN2S/c1-3-18-12(2)16-9-8-15(10-19-16)20-11-13-4-6-14(17)7-5-13/h4-10,12,18H,3,11H2,1-2H3
InChIKeyKGNQMJRWTCUCOO-UHFFFAOYSA-N
XLogP4.70
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-[5-[(3-methylphenyl)methylsulfanyl]-2-pyridinyl]ethanamine
CID 83123426
methyl 3-[[6-[1-(ethylamino)ethyl]-3-pyridinyl]sulfanyl]propanoate
CID 83123259
1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]ethanone
CID 114790551
1-[5-(2-bromophenyl)sulfanyl-2-pyridinyl]-N-ethylethanamine
CID 83124054
6-[1-(ethylamino)ethyl]-N-(4-ethylphenyl)-N-methylpyridin-3-amine
CID 83111006
(1S)-1-(5-benzylsulfanyl-2-pyridinyl)propan-1-ol
CID 113355448
N-ethyl-1-[5-(4-nitrophenyl)sulfanyl-2-pyridinyl]ethanamine
CID 83111048
N-ethyl-1-(5-ethylsulfanyl-2-pyridinyl)propan-1-amine
CID 112584977
1-[5-(3-chloro-4-fluorophenoxy)-2-pyridinyl]-N-ethylethanamine
CID 83124110
N-ethyl-1-[5-(4-propan-2-ylphenoxy)-2-pyridinyl]ethanamine
CID 83111971
N-[1-[5-[2-(dimethylamino)ethylsulfanyl]-2-pyridinyl]ethyl]propan-1-amine
CID 83124242
1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 64666107

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine?
The IUPAC name of 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine (CID 114790588) is 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine.
What is the SMILES notation for 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine?
The canonical SMILES for 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine is CCNC(C)c1ccc(SCc2ccc(Cl)cc2)cn1.
What is the InChIKey of 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine?
The InChIKey is KGNQMJRWTCUCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2S/c1-3-18-12(2)16-9-8-15(10-19-16)20-11-13-4-6-14(17)7-5-13/h4-10,12,18H,3,11H2,1-2H3.
What are the key properties of 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine?
1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine has a molecular weight of 306.86 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-chlorophenyl)methylsulfanyl]-2-pyridinyl]-N-ethylethanamine is sourced from PubChem (CID 114790588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).