3-N-methyl-1,1-dioxo-3-N-(2-pyridin-4-ylethyl)thiolane-3,4-diamine

C12H19N3O2S — CID 62694024

IUPAC3-N-methyl-1,1-dioxo-3-N-(2-pyridin-4-ylethyl)thiolane-3,4-diamine
SMILESCN(CCc1ccncc1)C1CS(=O)(=O)CC1N
InChIInChI=1S/C12H19N3O2S/c1-15(7-4-10-2-5-14-6-3-10)12-9-18(16,17)8-11(12)13/h2-3,5-6,11-12H,4,7-9,13H2,1H3
InChIKeyDWULHFHZXCYOJM-UHFFFAOYSA-N
MW269.37 g/mol
LogP-0.32
Rot. Bonds4

About 3-N-methyl-1,1-dioxo-3-N-(2-pyridin-4-ylethyl)thiolane-3,4-diamine

3-N-methyl-1,1-dioxo-3-N-(2-pyridin-4-ylethyl)thiolane-3,4-diamine (PubChem CID 62694024) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-N-methyl-1,1-dioxo-3-N-(2-pyridin-4-ylethyl)thiolane-3,4-diamine.

Molecular Properties

Compound Name3-N-methyl-1,1-dioxo-3-N-(2-pyridin-4-ylethyl)thiolane-3,4-diamine
PubChem CID62694024
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name3-N-methyl-1,1-dioxo-3-N-(2-pyridin-4-ylethyl)thiolane-3,4-diamine
SMILESCN(CCc1ccncc1)C1CS(=O)(=O)CC1N
InChIInChI=1S/C12H19N3O2S/c1-15(7-4-10-2-5-14-6-3-10)12-9-18(16,17)8-11(12)13/h2-3,5-6,11-12H,4,7-9,13H2,1H3
InChIKeyDWULHFHZXCYOJM-UHFFFAOYSA-N
XLogP-0.32
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-methyl-1-N-(2-pyridin-4-ylethyl)cyclopentane-1,2-diamine
CID 60912856
(3R,4S)-N-methyl-4-(4-methylphenyl)sulfonyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine
CID 124654998
(3S,4R)-4-(4-fluoro-3-methylphenyl)sulfonyl-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine
CID 20897993
N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methyl-3-pyridin-4-ylpropanamide
CID 156608956
N-methyl-4-methylsulfanyl-N-(2-pyridin-4-ylethyl)pyrrolidin-3-amine
CID 82760083
3-N-[(5-bromothiophen-3-yl)methyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine
CID 62693689
N-methyl-2-[(2-methylpropylamino)methyl]-N-(2-pyridin-4-ylethyl)cyclobutan-1-amine
CID 80997953
3-(aminomethyl)-N-methyl-1,1-dioxo-N-(2-pyridin-4-ylethyl)thiolan-3-amine
CID 63162824
3-N-[(5-chlorothiophen-2-yl)methyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine
CID 62694441
2-N-[2-(4-ethylphenyl)ethyl]-2-N-methylcyclohexane-1,2-diamine
CID 115118118
1-N,2-N,3,3-tetramethyl-1-N-(2-pyridin-4-ylethyl)cyclohexane-1,2-diamine
CID 79828998
2-chloro-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 60913202

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-1,1-dioxo-3-N-(2-pyridin-4-ylethyl)thiolane-3,4-diamine?
The IUPAC name of 3-N-methyl-1,1-dioxo-3-N-(2-pyridin-4-ylethyl)thiolane-3,4-diamine (CID 62694024) is 3-N-methyl-1,1-dioxo-3-N-(2-pyridin-4-ylethyl)thiolane-3,4-diamine.
What is the SMILES notation for 3-N-methyl-1,1-dioxo-3-N-(2-pyridin-4-ylethyl)thiolane-3,4-diamine?
The canonical SMILES for 3-N-methyl-1,1-dioxo-3-N-(2-pyridin-4-ylethyl)thiolane-3,4-diamine is CN(CCc1ccncc1)C1CS(=O)(=O)CC1N.
What is the InChIKey of 3-N-methyl-1,1-dioxo-3-N-(2-pyridin-4-ylethyl)thiolane-3,4-diamine?
The InChIKey is DWULHFHZXCYOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-15(7-4-10-2-5-14-6-3-10)12-9-18(16,17)8-11(12)13/h2-3,5-6,11-12H,4,7-9,13H2,1H3.
What are the key properties of 3-N-methyl-1,1-dioxo-3-N-(2-pyridin-4-ylethyl)thiolane-3,4-diamine?
3-N-methyl-1,1-dioxo-3-N-(2-pyridin-4-ylethyl)thiolane-3,4-diamine has a molecular weight of 269.37 g/mol, XLogP of -0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-1,1-dioxo-3-N-(2-pyridin-4-ylethyl)thiolane-3,4-diamine is sourced from PubChem (CID 62694024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).