5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine

C13H21N3O2S — CID 104533086

IUPAC5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine
SMILESCCCNc1cncc(NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C13H21N3O2S/c1-2-5-15-12-8-13(10-14-9-12)16-11-3-6-19(17,18)7-4-11/h8-11,15-16H,2-7H2,1H3
InChIKeyNKTJVWBOPVTYNJ-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.89
Rot. Bonds5

About 5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine

5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine (PubChem CID 104533086) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine.

Molecular Properties

Compound Name5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine
PubChem CID104533086
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine
SMILESCCCNc1cncc(NC2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C13H21N3O2S/c1-2-5-15-12-8-13(10-14-9-12)16-11-3-6-19(17,18)7-4-11/h8-11,15-16H,2-7H2,1H3
InChIKeyNKTJVWBOPVTYNJ-UHFFFAOYSA-N
XLogP1.89
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine
CID 104534160
3-N-propyl-5-N-(1-propylpiperidin-4-yl)pyridine-3,5-diamine
CID 104533592
5-N-(1,1-dioxothiolan-3-yl)-3-N-methylpyridine-3,5-diamine
CID 104532676
2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine
CID 80786198
5-N-(2-ethylcyclohexyl)-3-N-propylpyridine-3,5-diamine
CID 104533440
3-N-ethyl-5-N-(1-oxothian-4-yl)pyridine-3,5-diamine
CID 113480725
3-N-ethyl-5-N-(4-ethylcyclohexyl)pyridine-3,5-diamine
CID 104533446
5-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-3-amine
CID 115656925
5-N-(1-cyclopropylethyl)-3-N-propylpyridine-3,5-diamine
CID 104532953
5-(cyclopropylamino)-N-propylpyridine-3-carboxamide
CID 109222760
N-(3,5-difluorophenyl)-1,1-dioxothian-4-amine
CID 43511555
N-(4-ethylphenyl)-1,1-dioxothian-4-amine
CID 43511548

Frequently Asked Questions

What is the IUPAC name of 5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine?
The IUPAC name of 5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine (CID 104533086) is 5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine.
What is the SMILES notation for 5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine?
The canonical SMILES for 5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine is CCCNc1cncc(NC2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine?
The InChIKey is NKTJVWBOPVTYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-2-5-15-12-8-13(10-14-9-12)16-11-3-6-19(17,18)7-4-11/h8-11,15-16H,2-7H2,1H3.
What are the key properties of 5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine?
5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine has a molecular weight of 283.40 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine is sourced from PubChem (CID 104533086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).