3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine

C12H17Cl2N3O2S — CID 102758408

IUPAC3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine
SMILESCCNc1nc(NC2CCCS(=O)(=O)C2)c(Cl)cc1Cl
InChIInChI=1S/C12H17Cl2N3O2S/c1-2-15-11-9(13)6-10(14)12(17-11)16-8-4-3-5-20(18,19)7-8/h6,8H,2-5,7H2,1H3,(H2,15,16,17)
InChIKeyBQKUTKTYVFOKFD-UHFFFAOYSA-N
MW338.26 g/mol
LogP2.81
Rot. Bonds4

About 3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine

3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine (PubChem CID 102758408) has the molecular formula C12H17Cl2N3O2S and a molecular weight of 338.26 g/mol. Its IUPAC name is 3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine.

Molecular Properties

Compound Name3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine
PubChem CID102758408
Molecular FormulaC12H17Cl2N3O2S
Molecular Weight338.26 g/mol
Exact Mass337.04
IUPAC Name3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine
SMILESCCNc1nc(NC2CCCS(=O)(=O)C2)c(Cl)cc1Cl
InChIInChI=1S/C12H17Cl2N3O2S/c1-2-15-11-9(13)6-10(14)12(17-11)16-8-4-3-5-20(18,19)7-8/h6,8H,2-5,7H2,1H3,(H2,15,16,17)
InChIKeyBQKUTKTYVFOKFD-UHFFFAOYSA-N
XLogP2.81
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine?
The IUPAC name of 3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine (CID 102758408) is 3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine.
What is the SMILES notation for 3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine?
The canonical SMILES for 3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine is CCNc1nc(NC2CCCS(=O)(=O)C2)c(Cl)cc1Cl.
What is the InChIKey of 3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine?
The InChIKey is BQKUTKTYVFOKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N3O2S/c1-2-15-11-9(13)6-10(14)12(17-11)16-8-4-3-5-20(18,19)7-8/h6,8H,2-5,7H2,1H3,(H2,15,16,17).
What are the key properties of 3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine?
3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine has a molecular weight of 338.26 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-6-N-(1,1-dioxothian-3-yl)-2-N-ethylpyridine-2,6-diamine is sourced from PubChem (CID 102758408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).