4-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-N,N-dimethylaniline

C17H20N2S2 — CID 162653434

IUPAC4-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-N,N-dimethylaniline
SMILESC=C(c1ccc(N(C)C)cc1)c1cc(SC)nc(SC)c1
InChIInChI=1S/C17H20N2S2/c1-12(13-6-8-15(9-7-13)19(2)3)14-10-16(20-4)18-17(11-14)21-5/h6-11H,1H2,2-5H3
InChIKeyBHXSETJXVKECJT-UHFFFAOYSA-N
MW316.50 g/mol
LogP4.65
Rot. Bonds5

About 4-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-N,N-dimethylaniline

4-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-N,N-dimethylaniline (PubChem CID 162653434) has the molecular formula C17H20N2S2 and a molecular weight of 316.50 g/mol. Its IUPAC name is 4-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-N,N-dimethylaniline
PubChem CID162653434
Molecular FormulaC17H20N2S2
Molecular Weight316.50 g/mol
Exact Mass316.11
IUPAC Name4-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-N,N-dimethylaniline
SMILESC=C(c1ccc(N(C)C)cc1)c1cc(SC)nc(SC)c1
InChIInChI=1S/C17H20N2S2/c1-12(13-6-8-15(9-7-13)19(2)3)14-10-16(20-4)18-17(11-14)21-5/h6-11H,1H2,2-5H3
InChIKeyBHXSETJXVKECJT-UHFFFAOYSA-N
XLogP4.65
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-N,N-dimethylaniline (CID 162653434) is 4-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-N,N-dimethylaniline is C=C(c1ccc(N(C)C)cc1)c1cc(SC)nc(SC)c1.
What is the InChIKey of 4-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-N,N-dimethylaniline?
The InChIKey is BHXSETJXVKECJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S2/c1-12(13-6-8-15(9-7-13)19(2)3)14-10-16(20-4)18-17(11-14)21-5/h6-11H,1H2,2-5H3.
What are the key properties of 4-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-N,N-dimethylaniline?
4-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-N,N-dimethylaniline has a molecular weight of 316.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2,6-bis(methylsulfanyl)-4-pyridinyl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 162653434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).