5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine

C13H21N3O2S — CID 104534160

IUPAC5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine
SMILESCCCNc1cncc(NCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H21N3O2S/c1-2-4-15-12-6-13(9-14-8-12)16-7-11-3-5-19(17,18)10-11/h6,8-9,11,15-16H,2-5,7,10H2,1H3
InChIKeyZHUPJWRJKIFACC-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.75
Rot. Bonds6

About 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine

5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine (PubChem CID 104534160) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine.

Molecular Properties

Compound Name5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine
PubChem CID104534160
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine
SMILESCCCNc1cncc(NCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H21N3O2S/c1-2-4-15-12-6-13(9-14-8-12)16-7-11-3-5-19(17,18)10-11/h6,8-9,11,15-16H,2-5,7,10H2,1H3
InChIKeyZHUPJWRJKIFACC-UHFFFAOYSA-N
XLogP1.75
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3,5-diamine
CID 104534161
5-N-(1,1-dioxothian-4-yl)-3-N-propylpyridine-3,5-diamine
CID 104533086
N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
CID 114272163
5-N-[(1-ethylpyrrolidin-3-yl)methyl]-3-N-propylpyridine-3,5-diamine
CID 104533114
[2-[[[5-(propylamino)-3-pyridinyl]amino]methyl]cyclopentyl]methanol
CID 104535101
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline
CID 51566844
5-N-(1-cyclopropylpropan-2-yl)-3-N-propylpyridine-3,5-diamine
CID 104534762
2-N-(1,1-dioxothiolan-3-yl)-6-N-propylpyrazine-2,6-diamine
CID 80786198
5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(1,1-dioxothian-4-yl)methyl]pyridin-3-amine
CID 123286865
N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine
CID 80947458
N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-dimethylpyrazin-2-amine
CID 114475447
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
CID 95888835

Frequently Asked Questions

What is the IUPAC name of 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine?
The IUPAC name of 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine (CID 104534160) is 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine.
What is the SMILES notation for 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine?
The canonical SMILES for 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine is CCCNc1cncc(NCC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine?
The InChIKey is ZHUPJWRJKIFACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-2-4-15-12-6-13(9-14-8-12)16-7-11-3-5-19(17,18)10-11/h6,8-9,11,15-16H,2-5,7,10H2,1H3.
What are the key properties of 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine?
5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine has a molecular weight of 283.40 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine is sourced from PubChem (CID 104534160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).