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

C9H15N3O2S — CID 115037326

IUPAC[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]methanamine
SMILESCc1[nH]c(C2CCS(=O)(=O)C2)nc1CN
InChIInChI=1S/C9H15N3O2S/c1-6-8(4-10)12-9(11-6)7-2-3-15(13,14)5-7/h7H,2-5,10H2,1H3,(H,11,12)
InChIKeyKYKSNESATNCWKM-UHFFFAOYSA-N
MW229.30 g/mol
LogP0.08
Rot. Bonds2

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

[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]methanamine (PubChem CID 115037326) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is [2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]methanamine.

Molecular Properties

Compound Name[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]methanamine
PubChem CID115037326
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]methanamine
SMILESCc1[nH]c(C2CCS(=O)(=O)C2)nc1CN
InChIInChI=1S/C9H15N3O2S/c1-6-8(4-10)12-9(11-6)7-2-3-15(13,14)5-7/h7H,2-5,10H2,1H3,(H,11,12)
InChIKeyKYKSNESATNCWKM-UHFFFAOYSA-N
XLogP0.08
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 ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine
CID 115048088
[2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazol-5-yl]methanamine
CID 115337336
2-cyclopropyl-4-ethyl-5-methyl-1H-imidazole
CID 123293833
8-(1,1-dioxothiolan-3-yl)-7H-purin-6-amine
CID 114608252
2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine
CID 113289879
[5-(1,1-dioxothiolan-3-yl)-3-methyl-1,2-oxazol-4-yl]methanamine
CID 105488145
3-(6-methylsulfonyl-1H-benzimidazol-2-yl)thiolane 1,1-dioxide
CID 64905799
3-(3H-imidazo[4,5-c]pyridin-2-yl)thiolane 1,1-dioxide
CID 64906009
3-(5-bromo-1H-imidazol-2-yl)thiolane 1,1-dioxide
CID 117259132
2-[(3R)-1,1-dioxothiolan-3-yl]-7,7-dimethyl-1,5,6,8-tetrahydroimidazo[4,5-c]azepin-4-one
CID 95136368
3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide
CID 115336183
2-(1,1-dioxothiolan-3-yl)-4-phenyl-1H-pyrimidin-6-one
CID 136965600

Frequently Asked Questions

What is the IUPAC name of [2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]methanamine?
The IUPAC name of [2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]methanamine (CID 115037326) is [2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]methanamine.
What is the SMILES notation for [2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]methanamine?
The canonical SMILES for [2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]methanamine is Cc1[nH]c(C2CCS(=O)(=O)C2)nc1CN.
What is the InChIKey of [2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]methanamine?
The InChIKey is KYKSNESATNCWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-6-8(4-10)12-9(11-6)7-2-3-15(13,14)5-7/h7H,2-5,10H2,1H3,(H,11,12).
What are the key properties of [2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]methanamine?
[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]methanamine has a molecular weight of 229.30 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]methanamine is sourced from PubChem (CID 115037326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).