1-(1,1-dioxothiolan-3-yl)-1-(3-ethylimidazol-4-yl)-N-methylmethanamine

C11H19N3O2S — CID 66134634

IUPAC1-(1,1-dioxothiolan-3-yl)-1-(3-ethylimidazol-4-yl)-N-methylmethanamine
SMILESCCn1cncc1C(NC)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O2S/c1-3-14-8-13-6-10(14)11(12-2)9-4-5-17(15,16)7-9/h6,8-9,11-12H,3-5,7H2,1-2H3
InChIKeyQZWMZKFRWLPPLB-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.60
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-1-(3-ethylimidazol-4-yl)-N-methylmethanamine

1-(1,1-dioxothiolan-3-yl)-1-(3-ethylimidazol-4-yl)-N-methylmethanamine (PubChem CID 66134634) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-(3-ethylimidazol-4-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-(3-ethylimidazol-4-yl)-N-methylmethanamine
PubChem CID66134634
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-(3-ethylimidazol-4-yl)-N-methylmethanamine
SMILESCCn1cncc1C(NC)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N3O2S/c1-3-14-8-13-6-10(14)11(12-2)9-4-5-17(15,16)7-9/h6,8-9,11-12H,3-5,7H2,1-2H3
InChIKeyQZWMZKFRWLPPLB-UHFFFAOYSA-N
XLogP0.60
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-(3-ethylimidazol-4-yl)-N-methylmethanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-(3-ethylimidazol-4-yl)-N-methylmethanamine (CID 66134634) is 1-(1,1-dioxothiolan-3-yl)-1-(3-ethylimidazol-4-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-(3-ethylimidazol-4-yl)-N-methylmethanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-(3-ethylimidazol-4-yl)-N-methylmethanamine is CCn1cncc1C(NC)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-(3-ethylimidazol-4-yl)-N-methylmethanamine?
The InChIKey is QZWMZKFRWLPPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-3-14-8-13-6-10(14)11(12-2)9-4-5-17(15,16)7-9/h6,8-9,11-12H,3-5,7H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-(3-ethylimidazol-4-yl)-N-methylmethanamine?
1-(1,1-dioxothiolan-3-yl)-1-(3-ethylimidazol-4-yl)-N-methylmethanamine has a molecular weight of 257.36 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1-(3-ethylimidazol-4-yl)-N-methylmethanamine is sourced from PubChem (CID 66134634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).