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

C11H19N3O2S — CID 66147330

IUPACN-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cncn1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O2S/c1-2-4-12-6-11-7-13-9-14(11)10-3-5-17(15,16)8-10/h7,9-10,12H,2-6,8H2,1H3
InChIKeyJNMCNTUREOTIFW-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.74
Rot. Bonds5

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

N-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine (PubChem CID 66147330) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is N-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine
PubChem CID66147330
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC NameN-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cncn1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O2S/c1-2-4-12-6-11-7-13-9-14(11)10-3-5-17(15,16)8-10/h7,9-10,12H,2-6,8H2,1H3
InChIKeyJNMCNTUREOTIFW-UHFFFAOYSA-N
XLogP0.74
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(1-methylpiperidin-3-yl)imidazol-4-yl]methyl]propan-1-amine
CID 66147577
N-[[3-(1-ethylpiperidin-3-yl)imidazol-4-yl]methyl]propan-1-amine
CID 66149040
N-[(3-cyclopropylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 66164257
2-[3-(1,1-dioxothian-3-yl)imidazol-4-yl]ethanamine
CID 114720388
3-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylpropanamide
CID 113409676
2-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylethanesulfonamide
CID 106334710
(1R)-1-[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]propan-1-amine
CID 104941648
N-[[1-(1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methyl]propan-1-amine
CID 66441292
N-[2-[(3-cyclopropylimidazol-4-yl)methylamino]ethyl]-2-methylpropanamide
CID 66162278
N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 114126843
2-[(3-cyclopropylimidazol-4-yl)methylamino]ethylurea
CID 83109168
N-[(3-cyclopropylimidazol-4-yl)methyl]prop-2-yn-1-amine
CID 66163065

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine (CID 66147330) is N-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine is CCCNCc1cncn1C1CCS(=O)(=O)C1.
What is the InChIKey of N-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine?
The InChIKey is JNMCNTUREOTIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-2-4-12-6-11-7-13-9-14(11)10-3-5-17(15,16)8-10/h7,9-10,12H,2-6,8H2,1H3.
What are the key properties of N-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine?
N-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine has a molecular weight of 257.36 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66147330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).