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

C11H19N3O2S — CID 66129327

IUPAC(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methanamine
SMILESCC(C)n1cncc1C(N)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O2S/c1-8(2)14-7-13-5-10(14)11(12)9-3-4-17(15,16)6-9/h5,7-9,11H,3-4,6,12H2,1-2H3
InChIKeyIBJLCQYFDHRECK-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.90
Rot. Bonds3

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

(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methanamine (PubChem CID 66129327) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methanamine.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methanamine
PubChem CID66129327
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methanamine
SMILESCC(C)n1cncc1C(N)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O2S/c1-8(2)14-7-13-5-10(14)11(12)9-3-4-17(15,16)6-9/h5,7-9,11H,3-4,6,12H2,1-2H3
InChIKeyIBJLCQYFDHRECK-UHFFFAOYSA-N
XLogP0.90
TPSA77.98 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 ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methanamine?
The IUPAC name of (1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methanamine (CID 66129327) is (1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methanamine.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methanamine?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methanamine is CC(C)n1cncc1C(N)C1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methanamine?
The InChIKey is IBJLCQYFDHRECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-8(2)14-7-13-5-10(14)11(12)9-3-4-17(15,16)6-9/h5,7-9,11H,3-4,6,12H2,1-2H3.
What are the key properties of (1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methanamine?
(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methanamine has a molecular weight of 257.36 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methanamine is sourced from PubChem (CID 66129327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).