1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine

C12H18N2O3S — CID 114936682

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
SMILESCOc1ccc(CNCC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C12H18N2O3S/c1-17-12-3-2-10(8-14-12)6-13-7-11-4-5-18(15,16)9-11/h2-3,8,11,13H,4-7,9H2,1H3
InChIKeyROFSUHRKQZHXEJ-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.61
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine

1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine (PubChem CID 114936682) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
PubChem CID114936682
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
SMILESCOc1ccc(CNCC2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C12H18N2O3S/c1-17-12-3-2-10(8-14-12)6-13-7-11-4-5-18(15,16)9-11/h2-3,8,11,13H,4-7,9H2,1H3
InChIKeyROFSUHRKQZHXEJ-UHFFFAOYSA-N
XLogP0.61
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine with MolForge

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Related Compounds

1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea
CID 47220631
1-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]methanamine
CID 60733380
1-(1,1-dioxothiolan-3-yl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111142999
1-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]methanamine
CID 60733291
N-[(6-methoxy-3-pyridinyl)methyl]-1-(oxan-3-yl)methanamine
CID 55241639
1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine
CID 61058021
4-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzene-1,2-diol
CID 60732747
1-(1,4-dimethylpiperazin-2-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 114936760
N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 95932163
N-[(6-methoxy-3-pyridinyl)methyl]-1-(thiolan-2-yl)methanamine
CID 114936829
1-(cyclopropylmethyl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111870451
2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxypyridine-2,3-diamine
CID 113286528

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine (CID 114936682) is 1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine is COc1ccc(CNCC2CCS(=O)(=O)C2)cn1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine?
The InChIKey is ROFSUHRKQZHXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-17-12-3-2-10(8-14-12)6-13-7-11-4-5-18(15,16)9-11/h2-3,8,11,13H,4-7,9H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine?
1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine has a molecular weight of 270.35 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine is sourced from PubChem (CID 114936682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).