N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine

C12H18N2O2S — CID 114272163

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
SMILESCc1cc(NCC2CCS(=O)(=O)C2)cc(C)n1
InChIInChI=1S/C12H18N2O2S/c1-9-5-12(6-10(2)14-9)13-7-11-3-4-17(15,16)8-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,13,14)
InChIKeyICCCOZAOFYOBLZ-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.55
Rot. Bonds3

About N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine (PubChem CID 114272163) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
PubChem CID114272163
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
SMILESCc1cc(NCC2CCS(=O)(=O)C2)cc(C)n1
InChIInChI=1S/C12H18N2O2S/c1-9-5-12(6-10(2)14-9)13-7-11-3-4-17(15,16)8-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,13,14)
InChIKeyICCCOZAOFYOBLZ-UHFFFAOYSA-N
XLogP1.55
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80908878
5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-N-propylpyridine-3,5-diamine
CID 104534160
5-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3,5-diamine
CID 104534161
N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-dimethylpyrazin-2-amine
CID 114475447
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylquinolin-2-amine
CID 45214315
4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine
CID 80822562
2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine
CID 133367935
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline
CID 51566844
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N-ethyl-2,5-dimethylpyrimidine-4,6-diamine
CID 80822882
N-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1-prop-2-enylimidazol-2-amine
CID 106569484
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80822810
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80908722

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine (CID 114272163) is N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine is Cc1cc(NCC2CCS(=O)(=O)C2)cc(C)n1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine?
The InChIKey is ICCCOZAOFYOBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9-5-12(6-10(2)14-9)13-7-11-3-4-17(15,16)8-11/h5-6,11H,3-4,7-8H2,1-2H3,(H,13,14).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine has a molecular weight of 254.35 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine is sourced from PubChem (CID 114272163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).