1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propan-2-ylimidazol-4-yl)methanamine

C12H21N3O2S — CID 66129521

IUPAC1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propan-2-ylimidazol-4-yl)methanamine
SMILESCNC(c1cncn1C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O2S/c1-9(2)15-8-14-6-11(15)12(13-3)10-4-5-18(16,17)7-10/h6,8-10,12-13H,4-5,7H2,1-3H3
InChIKeyGZYHCZBYLPLTPK-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.16
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propan-2-ylimidazol-4-yl)methanamine

1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propan-2-ylimidazol-4-yl)methanamine (PubChem CID 66129521) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propan-2-ylimidazol-4-yl)methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propan-2-ylimidazol-4-yl)methanamine
PubChem CID66129521
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propan-2-ylimidazol-4-yl)methanamine
SMILESCNC(c1cncn1C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O2S/c1-9(2)15-8-14-6-11(15)12(13-3)10-4-5-18(16,17)7-10/h6,8-10,12-13H,4-5,7H2,1-3H3
InChIKeyGZYHCZBYLPLTPK-UHFFFAOYSA-N
XLogP1.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propan-2-ylimidazol-4-yl)methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propan-2-ylimidazol-4-yl)methanamine (CID 66129521) is 1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propan-2-ylimidazol-4-yl)methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propan-2-ylimidazol-4-yl)methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propan-2-ylimidazol-4-yl)methanamine is CNC(c1cncn1C(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propan-2-ylimidazol-4-yl)methanamine?
The InChIKey is GZYHCZBYLPLTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-9(2)15-8-14-6-11(15)12(13-3)10-4-5-18(16,17)7-10/h6,8-10,12-13H,4-5,7H2,1-3H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propan-2-ylimidazol-4-yl)methanamine?
1-(1,1-dioxothiolan-3-yl)-N-methyl-1-(3-propan-2-ylimidazol-4-yl)methanamine has a molecular weight of 271.39 g/mol, XLogP of 1.16, 4 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-methyl-1-(3-propan-2-ylimidazol-4-yl)methanamine is sourced from PubChem (CID 66129521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).