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

C10H17N3O2S — CID 62741194

IUPAC1-(1,1-dioxothiolan-3-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine
SMILESCc1[nH]cnc1CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H17N3O2S/c1-8-10(13-7-12-8)5-11-4-9-2-3-16(14,15)6-9/h7,9,11H,2-6H2,1H3,(H,12,13)
InChIKeyQAWPIYLNBJJAQL-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.24
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine (PubChem CID 62741194) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine
PubChem CID62741194
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine
SMILESCc1[nH]cnc1CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H17N3O2S/c1-8-10(13-7-12-8)5-11-4-9-2-3-16(14,15)6-9/h7,9,11H,2-6H2,1H3,(H,12,13)
InChIKeyQAWPIYLNBJJAQL-UHFFFAOYSA-N
XLogP0.24
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 103185558
1-(1,1-dioxothiolan-3-yl)-N-[(5-phenyl-2H-triazol-4-yl)methyl]methanamine
CID 63642969
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 54914546
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 93420640
1-(1,1-dioxothiolan-3-yl)-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 114936682
1-(1,1-dioxothiolan-3-yl)-N-[(4-ethoxyphenyl)methyl]methanamine
CID 60733380
1-(1,1-dioxothiolan-3-yl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 78920808
N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
CID 114272163
N-[(4-bromo-3-methylphenyl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 95932163
1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine
CID 61058021
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1H-imidazole-2-carboxamide
CID 99960135
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-methyl-1H-imidazole-2-carboxamide
CID 99960130

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine (CID 62741194) is 1-(1,1-dioxothiolan-3-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine is Cc1[nH]cnc1CNCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine?
The InChIKey is QAWPIYLNBJJAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-8-10(13-7-12-8)5-11-4-9-2-3-16(14,15)6-9/h7,9,11H,2-6H2,1H3,(H,12,13).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine?
1-(1,1-dioxothiolan-3-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine has a molecular weight of 243.33 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]methanamine is sourced from PubChem (CID 62741194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).