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

C14H25N3O2S — CID 66129717

IUPACN-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cncn1C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H25N3O2S/c1-4-6-16-14(12-5-7-20(18,19)9-12)13-8-15-10-17(13)11(2)3/h8,10-12,14,16H,4-7,9H2,1-3H3
InChIKeyHMDKMNJNLINFPX-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.94
Rot. Bonds6

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

N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]propan-1-amine (PubChem CID 66129717) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]propan-1-amine
PubChem CID66129717
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC NameN-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cncn1C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H25N3O2S/c1-4-6-16-14(12-5-7-20(18,19)9-12)13-8-15-10-17(13)11(2)3/h8,10-12,14,16H,4-7,9H2,1-3H3
InChIKeyHMDKMNJNLINFPX-UHFFFAOYSA-N
XLogP1.94
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.94
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]propan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]propan-1-amine (CID 66129717) is N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]propan-1-amine is CCCNC(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]propan-1-amine?
The InChIKey is HMDKMNJNLINFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-4-6-16-14(12-5-7-20(18,19)9-12)13-8-15-10-17(13)11(2)3/h8,10-12,14,16H,4-7,9H2,1-3H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]propan-1-amine?
N-[(1,1-dioxothiolan-3-yl)-(3-propan-2-ylimidazol-4-yl)methyl]propan-1-amine has a molecular weight of 299.44 g/mol, XLogP of 1.94, 6 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]propan-1-amine is sourced from PubChem (CID 66129717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).