2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine

C15H23ClN2S2 — CID 103346179

IUPAC2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1ccncc1Cl)C1CSC(C)C(C)S1
InChIInChI=1S/C15H23ClN2S2/c1-4-18-14(7-12-5-6-17-8-13(12)16)15-9-19-10(2)11(3)20-15/h5-6,8,10-11,14-15,18H,4,7,9H2,1-3H3
InChIKeyJFKAOFQFWQCHRF-UHFFFAOYSA-N
MW330.95 g/mol
LogP3.88
Rot. Bonds5

About 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine

2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine (PubChem CID 103346179) has the molecular formula C15H23ClN2S2 and a molecular weight of 330.95 g/mol. Its IUPAC name is 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine
PubChem CID103346179
Molecular FormulaC15H23ClN2S2
Molecular Weight330.95 g/mol
Exact Mass330.10
IUPAC Name2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine
SMILESCCNC(Cc1ccncc1Cl)C1CSC(C)C(C)S1
InChIInChI=1S/C15H23ClN2S2/c1-4-18-14(7-12-5-6-17-8-13(12)16)15-9-19-10(2)11(3)20-15/h5-6,8,10-11,14-15,18H,4,7,9H2,1-3H3
InChIKeyJFKAOFQFWQCHRF-UHFFFAOYSA-N
XLogP3.88
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.95
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine with MolForge

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Related Compounds

N-[2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 103346402
2-(2,6-dichlorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine
CID 103346163
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylbutan-1-amine
CID 103346032
N-[(5,6-dimethyl-1,4-dithian-2-yl)-pyridin-3-ylmethyl]ethanamine
CID 103346089
2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
CID 103344884
[2-(2,3-dichlorophenyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethyl]hydrazine
CID 107312815
1-(3-chloro-4-pyridinyl)-3-(1,3-dioxolan-2-yl)-N-ethylpropan-2-amine
CID 103546851
N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dimethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 103346233
1-(5,6-dimethyl-1,4-dithian-2-yl)-2-ethoxy-N-ethylethanamine
CID 103346227
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-ethylpyrazol-3-yl)methyl]ethanamine
CID 103346121
1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-2-methylpropan-1-amine
CID 103346159
N-[2-(3-chloro-4-pyridinyl)-1-(2,2-dimethylcyclopropyl)ethyl]propan-1-amine
CID 107002016

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine?
The IUPAC name of 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine (CID 103346179) is 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine?
The canonical SMILES for 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine is CCNC(Cc1ccncc1Cl)C1CSC(C)C(C)S1.
What is the InChIKey of 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine?
The InChIKey is JFKAOFQFWQCHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S2/c1-4-18-14(7-12-5-6-17-8-13(12)16)15-9-19-10(2)11(3)20-15/h5-6,8,10-11,14-15,18H,4,7,9H2,1-3H3.
What are the key properties of 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine?
2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine has a molecular weight of 330.95 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethylethanamine is sourced from PubChem (CID 103346179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).