[2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine

C9H15N3O2S — CID 115037328

IUPAC[2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine
SMILESNCc1cnc(C2CCS(=O)(=O)CC2)[nH]1
InChIInChI=1S/C9H15N3O2S/c10-5-8-6-11-9(12-8)7-1-3-15(13,14)4-2-7/h6-7H,1-5,10H2,(H,11,12)
InChIKeyOVCRGRRHFHQVGZ-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.16
Rot. Bonds2

About [2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine

[2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine (PubChem CID 115037328) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is [2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine.

Molecular Properties

Compound Name[2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine
PubChem CID115037328
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name[2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine
SMILESNCc1cnc(C2CCS(=O)(=O)CC2)[nH]1
InChIInChI=1S/C9H15N3O2S/c10-5-8-6-11-9(12-8)7-1-3-15(13,14)4-2-7/h6-7H,1-5,10H2,(H,11,12)
InChIKeyOVCRGRRHFHQVGZ-UHFFFAOYSA-N
XLogP0.16
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-cyclopentyl-1H-imidazol-5-yl)methanamine
CID 63108808
[2-(oxolan-3-yl)-1H-imidazol-5-yl]methanamine
CID 65329506
N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine
CID 113289882
N-[[2-(1,1-dioxothiolan-3-yl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 115337463
[2-(2,3-dihydro-1H-inden-2-yl)-1H-imidazol-5-yl]methanamine
CID 65404099
[2-(thiolan-2-yl)-1H-imidazol-5-yl]methanamine
CID 80637084
3-(5-bromo-1H-imidazol-2-yl)thiolane 1,1-dioxide
CID 117259132
5-(aminomethyl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 82502898
[2-(aminomethyl)-1H-imidazol-5-yl]methanamine
CID 54546826
3-(1,1-dioxothian-4-yl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136999496
3-(aminomethyl)-6-(1,1-dioxothian-4-yl)-1H-pyridin-2-one
CID 115047842
N-[(2-cyclobutyl-1H-imidazol-5-yl)methyl]cyclopropanamine
CID 64986067

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine?
The IUPAC name of [2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine (CID 115037328) is [2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine.
What is the SMILES notation for [2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine?
The canonical SMILES for [2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine is NCc1cnc(C2CCS(=O)(=O)CC2)[nH]1.
What is the InChIKey of [2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine?
The InChIKey is OVCRGRRHFHQVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c10-5-8-6-11-9(12-8)7-1-3-15(13,14)4-2-7/h6-7H,1-5,10H2,(H,11,12).
What are the key properties of [2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine?
[2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine has a molecular weight of 229.30 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-dioxothian-4-yl)-1H-imidazol-5-yl]methanamine is sourced from PubChem (CID 115037328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).