3,5-dichloro-6-N-(1,4-dithian-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine

C12H17Cl2N3S2 — CID 102759928

IUPAC3,5-dichloro-6-N-(1,4-dithian-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine
SMILESCCNc1nc(NCC2CSCCS2)c(Cl)cc1Cl
InChIInChI=1S/C12H17Cl2N3S2/c1-2-15-11-9(13)5-10(14)12(17-11)16-6-8-7-18-3-4-19-8/h5,8H,2-4,6-7H2,1H3,(H2,15,16,17)
InChIKeyXXZJKLJANOJMAU-UHFFFAOYSA-N
MW338.33 g/mol
LogP4.08
Rot. Bonds5

About 3,5-dichloro-6-N-(1,4-dithian-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine

3,5-dichloro-6-N-(1,4-dithian-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine (PubChem CID 102759928) has the molecular formula C12H17Cl2N3S2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 3,5-dichloro-6-N-(1,4-dithian-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine.

Molecular Properties

Compound Name3,5-dichloro-6-N-(1,4-dithian-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine
PubChem CID102759928
Molecular FormulaC12H17Cl2N3S2
Molecular Weight338.33 g/mol
Exact Mass337.02
IUPAC Name3,5-dichloro-6-N-(1,4-dithian-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine
SMILESCCNc1nc(NCC2CSCCS2)c(Cl)cc1Cl
InChIInChI=1S/C12H17Cl2N3S2/c1-2-15-11-9(13)5-10(14)12(17-11)16-6-8-7-18-3-4-19-8/h5,8H,2-4,6-7H2,1H3,(H2,15,16,17)
InChIKeyXXZJKLJANOJMAU-UHFFFAOYSA-N
XLogP4.08
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dichloro-2-N-ethyl-6-N-[(2-methylcyclopentyl)methyl]pyridine-2,6-diamine
CID 107421190
6-chloro-N-(1,4-dithian-2-ylmethyl)-2-propan-2-ylpyrimidin-4-amine
CID 113489554
2-chloro-N-(1,4-dithian-2-ylmethyl)pyridin-4-amine
CID 103757201
3,5,6-trichloro-N-ethylpyridin-2-amine
CID 102750177
N-(1,4-dithian-2-ylmethyl)-6-methylpyrimidin-4-amine
CID 115689494
3,5-dichloro-6-N-(1,4-dioxan-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine
CID 102756439
3,5-dichloro-6-N-(2-cyclopropylpropyl)-2-N-ethylpyridine-2,6-diamine
CID 102759850
3,5-dichloro-N-ethyl-6-methylpyridin-2-amine
CID 102753093
3,5-dichloro-2-N-propyl-6-N-(thian-3-yl)pyridine-2,6-diamine
CID 102759994
N-(1,4-dithian-2-ylmethyl)-2,3,5,6-tetrafluoropyridin-4-amine
CID 113254725
3,5-dichloro-2-N-ethyl-6-N-(4-methyloxan-4-yl)pyridine-2,6-diamine
CID 102759935
3,5-dichloro-6-N-ethylpyridine-2,6-diamine
CID 102755516

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-6-N-(1,4-dithian-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine?
The IUPAC name of 3,5-dichloro-6-N-(1,4-dithian-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine (CID 102759928) is 3,5-dichloro-6-N-(1,4-dithian-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine.
What is the SMILES notation for 3,5-dichloro-6-N-(1,4-dithian-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine?
The canonical SMILES for 3,5-dichloro-6-N-(1,4-dithian-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine is CCNc1nc(NCC2CSCCS2)c(Cl)cc1Cl.
What is the InChIKey of 3,5-dichloro-6-N-(1,4-dithian-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine?
The InChIKey is XXZJKLJANOJMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N3S2/c1-2-15-11-9(13)5-10(14)12(17-11)16-6-8-7-18-3-4-19-8/h5,8H,2-4,6-7H2,1H3,(H2,15,16,17).
What are the key properties of 3,5-dichloro-6-N-(1,4-dithian-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine?
3,5-dichloro-6-N-(1,4-dithian-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine has a molecular weight of 338.33 g/mol, XLogP of 4.08, 5 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-(1,4-dithian-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine is sourced from PubChem (CID 102759928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).