N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]ethanamine

C13H23N3O2S — CID 66129522

IUPACN-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cncn1C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23N3O2S/c1-4-15-13(11-5-6-19(17,18)8-11)12-7-14-9-16(12)10(2)3/h7,9-11,13,15H,4-6,8H2,1-3H3
InChIKeyFOMPICVDFJIXFT-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.55
Rot. Bonds5

About N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]ethanamine

N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]ethanamine (PubChem CID 66129522) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]ethanamine
PubChem CID66129522
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC NameN-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cncn1C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23N3O2S/c1-4-15-13(11-5-6-19(17,18)8-11)12-7-14-9-16(12)10(2)3/h7,9-11,13,15H,4-6,8H2,1-3H3
InChIKeyFOMPICVDFJIXFT-UHFFFAOYSA-N
XLogP1.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]ethanamine (CID 66129522) is N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]ethanamine is CCNC(c1cncn1C(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]ethanamine?
The InChIKey is FOMPICVDFJIXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-15-13(11-5-6-19(17,18)8-11)12-7-14-9-16(12)10(2)3/h7,9-11,13,15H,4-6,8H2,1-3H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]ethanamine?
N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]ethanamine has a molecular weight of 285.41 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 66129522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).