N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine

C11H16N2O3S — CID 54927047

IUPACN-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ncccc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C11H16N2O3S/c1-16-11-9(3-2-5-12-11)7-13-10-4-6-17(14,15)8-10/h2-3,5,10,13H,4,6-8H2,1H3
InChIKeyTZVHMXNNFVVLFN-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.37
Rot. Bonds4

About N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine

N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 54927047) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID54927047
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC NameN-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCOc1ncccc1CNC1CCS(=O)(=O)C1
InChIInChI=1S/C11H16N2O3S/c1-16-11-9(3-2-5-12-11)7-13-10-4-6-17(14,15)8-10/h2-3,5,10,13H,4,6-8H2,1H3
InChIKeyTZVHMXNNFVVLFN-UHFFFAOYSA-N
XLogP0.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-methoxy-3-pyridinyl)methyl]cyclopropanamine
CID 62292464
N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 47160065
N-[(2-methoxy-3-pyridinyl)methyl]-4-methylcyclohexan-1-amine
CID 54926984
1-[4-[(2-methoxy-3-pyridinyl)methylamino]piperidin-1-yl]ethanone
CID 60762093
2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol
CID 43190971
3-N-[(2-methoxy-3-pyridinyl)methyl]cyclopentane-1,3-diamine
CID 79462015
N-[(2-methoxy-3-pyridinyl)methyl]thian-3-amine
CID 62870914
N-[[2-(ethoxymethyl)phenyl]methyl]-1,1-dioxothiolan-3-amine
CID 54861845
N-[(2-methoxy-3-pyridinyl)methyl]-2,6-dimethylcyclohexan-1-amine
CID 60859005
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
4-[(2-methoxy-3-pyridinyl)methylamino]oxolan-3-ol
CID 60908729
N-[(6-methyl-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine
CID 62996716

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine (CID 54927047) is N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine is COc1ncccc1CNC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is TZVHMXNNFVVLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-16-11-9(3-2-5-12-11)7-13-10-4-6-17(14,15)8-10/h2-3,5,10,13H,4,6-8H2,1H3.
What are the key properties of N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine?
N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 256.33 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-3-pyridinyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 54927047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).