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

C12H21N3O2S — CID 113289882

IUPACN-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cnc(C2CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C12H21N3O2S/c1-12(2,3)14-7-10-6-13-11(15-10)9-4-5-18(16,17)8-9/h6,9,14H,4-5,7-8H2,1-3H3,(H,13,15)
InChIKeyMGAUBIRIASYNEQ-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.20
Rot. Bonds3

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

N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine (PubChem CID 113289882) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine
PubChem CID113289882
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC NameN-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cnc(C2CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C12H21N3O2S/c1-12(2,3)14-7-10-6-13-11(15-10)9-4-5-18(16,17)8-9/h6,9,14H,4-5,7-8H2,1-3H3,(H,13,15)
InChIKeyMGAUBIRIASYNEQ-UHFFFAOYSA-N
XLogP1.20
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine with MolForge

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Related Compounds

N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 115337463
3-(5-bromo-1H-imidazol-2-yl)thiolane 1,1-dioxide
CID 117259132
N-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 64904807
[2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine
CID 115037328
N-[[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
CID 79145858
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine
CID 63922530
2-methyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]propan-2-amine
CID 62743796
3-(2-chloro-1H-imidazol-5-yl)thiolane 1,1-dioxide
CID 117259808
N-[(2-cyclobutyl-1H-imidazol-5-yl)methyl]propan-2-amine
CID 64986065
N-[[2-(4,4-dimethylcyclohexyl)-1H-imidazol-5-yl]methyl]ethanamine
CID 65391075
N-[(2-cyclooctyl-1H-imidazol-5-yl)methyl]ethanamine
CID 80611535
1-[2-(4-ethylcyclohexyl)-1H-imidazol-5-yl]-N-methylmethanamine
CID 65391140

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine (CID 113289882) is N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cnc(C2CCS(=O)(=O)C2)[nH]1.
What is the InChIKey of N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is MGAUBIRIASYNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-12(2,3)14-7-10-6-13-11(15-10)9-4-5-18(16,17)8-9/h6,9,14H,4-5,7-8H2,1-3H3,(H,13,15).
What are the key properties of N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine?
N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 271.39 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 113289882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).