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

C11H19N3O2S — CID 115337463

IUPACN-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnc(C2CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C11H19N3O2S/c1-8(2)12-5-10-6-13-11(14-10)9-3-4-17(15,16)7-9/h6,8-9,12H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyHPGHATOLSNGFBH-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.81
Rot. Bonds4

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

N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]propan-2-amine (PubChem CID 115337463) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]propan-2-amine
PubChem CID115337463
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC NameN-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnc(C2CCS(=O)(=O)C2)[nH]1
InChIInChI=1S/C11H19N3O2S/c1-8(2)12-5-10-6-13-11(14-10)9-3-4-17(15,16)7-9/h6,8-9,12H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyHPGHATOLSNGFBH-UHFFFAOYSA-N
XLogP0.81
TPSA74.85 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 ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine
CID 113289882
N-[(2-cyclooctyl-1H-imidazol-5-yl)methyl]propan-2-amine
CID 80611681
N-[[2-(oxolan-3-yl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 65329562
3-(5-bromo-1H-imidazol-2-yl)thiolane 1,1-dioxide
CID 117259132
[2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine
CID 115037328
N-[[2-(3,4-dihydro-2H-chromen-3-yl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 65405457
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1,1-dioxothian-3-amine
CID 63922530
N-[2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-2-amine
CID 64905825
N-[(2-cyclobutyl-1H-imidazol-5-yl)methyl]ethanamine
CID 64986014
N-[(2-cyclobutyl-1H-imidazol-5-yl)methyl]cyclopropanamine
CID 64986067
N-[[2-(cyclopentylsulfanylmethyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 65140442
N-[(2-cyclooctyl-1H-imidazol-5-yl)methyl]cyclopropanamine
CID 80611809

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]propan-2-amine (CID 115337463) is N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]propan-2-amine is CC(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]propan-2-amine?
The InChIKey is HPGHATOLSNGFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-8(2)12-5-10-6-13-11(14-10)9-3-4-17(15,16)7-9/h6,8-9,12H,3-5,7H2,1-2H3,(H,13,14).
What are the key properties of N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]propan-2-amine?
N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]propan-2-amine has a molecular weight of 257.36 g/mol, XLogP of 0.81, 4 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]propan-2-amine is sourced from PubChem (CID 115337463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).