1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine

C11H19N3O2S — CID 115860039

IUPAC1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine
SMILESCNC(c1nccn1C)C1CCCCS1(=O)=O
InChIInChI=1S/C11H19N3O2S/c1-12-10(11-13-6-7-14(11)2)9-5-3-4-8-17(9,15)16/h6-7,9-10,12H,3-5,8H2,1-2H3
InChIKeyNGSJWRNZPVSIBI-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.65
Rot. Bonds3

About 1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine

1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine (PubChem CID 115860039) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine
PubChem CID115860039
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine
SMILESCNC(c1nccn1C)C1CCCCS1(=O)=O
InChIInChI=1S/C11H19N3O2S/c1-12-10(11-13-6-7-14(11)2)9-5-3-4-8-17(9,15)16/h6-7,9-10,12H,3-5,8H2,1-2H3
InChIKeyNGSJWRNZPVSIBI-UHFFFAOYSA-N
XLogP0.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,1-dioxothian-2-yl)-(1-propylimidazol-2-yl)methyl]ethanamine
CID 115858962
1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
CID 115858133
1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine
CID 104518499
1-(1,1-dioxothian-2-yl)-1-(4-fluoro-3,5-dimethylphenyl)-N-methylmethanamine
CID 104518931
1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 115801368
1-(1,1-dioxothian-2-yl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 105025549
N-[cyclooctyl-(1-methylimidazol-2-yl)methyl]ethanamine
CID 80603968
1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 107515345
N-[(1-methylimidazol-2-yl)-[2-(trifluoromethyl)cyclohexyl]methyl]ethanamine
CID 105149558
1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine
CID 105012402
N-[cycloheptyl-(1-methylimidazol-2-yl)methyl]propan-1-amine
CID 65399979
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 105398705

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine (CID 115860039) is 1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine is CNC(c1nccn1C)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine?
The InChIKey is NGSJWRNZPVSIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-12-10(11-13-6-7-14(11)2)9-5-3-4-8-17(9,15)16/h6-7,9-10,12H,3-5,8H2,1-2H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine?
1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine has a molecular weight of 257.36 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine is sourced from PubChem (CID 115860039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).