3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine

C11H19N3O2S — CID 115048088

IUPAC3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine
SMILESCc1[nH]c(C2CCS(=O)(=O)C2)nc1CCCN
InChIInChI=1S/C11H19N3O2S/c1-8-10(3-2-5-12)14-11(13-8)9-4-6-17(15,16)7-9/h9H,2-7,12H2,1H3,(H,13,14)
InChIKeyUOXOENCGCTWSNB-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.51
Rot. Bonds4

About 3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine

3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine (PubChem CID 115048088) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine
PubChem CID115048088
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine
SMILESCc1[nH]c(C2CCS(=O)(=O)C2)nc1CCCN
InChIInChI=1S/C11H19N3O2S/c1-8-10(3-2-5-12)14-11(13-8)9-4-6-17(15,16)7-9/h9H,2-7,12H2,1H3,(H,13,14)
InChIKeyUOXOENCGCTWSNB-UHFFFAOYSA-N
XLogP0.51
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]methanamine
CID 115037326
3-[3-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 115337453
2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine
CID 113289879
2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 64904173
2-cyclopropyl-4-ethyl-5-methyl-1H-imidazole
CID 123293833
3-(3H-imidazo[4,5-c]pyridin-2-yl)thiolane 1,1-dioxide
CID 64906009
8-(1,1-dioxothiolan-3-yl)-7H-purin-6-amine
CID 114608252
3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide
CID 115336183
2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine
CID 113289855
[2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazol-5-yl]methanamine
CID 115337336
3-(6-methylsulfonyl-1H-benzimidazol-2-yl)thiolane 1,1-dioxide
CID 64905799
N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine
CID 113289882

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine?
The IUPAC name of 3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine (CID 115048088) is 3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine.
What is the SMILES notation for 3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine?
The canonical SMILES for 3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine is Cc1[nH]c(C2CCS(=O)(=O)C2)nc1CCCN.
What is the InChIKey of 3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine?
The InChIKey is UOXOENCGCTWSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-8-10(3-2-5-12)14-11(13-8)9-4-6-17(15,16)7-9/h9H,2-7,12H2,1H3,(H,13,14).
What are the key properties of 3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine?
3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine has a molecular weight of 257.36 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine is sourced from PubChem (CID 115048088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).