N-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine

C12H21N3O2S — CID 66134636

IUPACN-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cncn1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O2S/c1-3-14-12(10-5-6-18(16,17)8-10)11-7-13-9-15(11)4-2/h7,9-10,12,14H,3-6,8H2,1-2H3
InChIKeyNDGBUHRRZXAPQN-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.99
Rot. Bonds5

About N-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine

N-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine (PubChem CID 66134636) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine
PubChem CID66134636
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC NameN-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine
SMILESCCNC(c1cncn1CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O2S/c1-3-14-12(10-5-6-18(16,17)8-10)11-7-13-9-15(11)4-2/h7,9-10,12,14H,3-6,8H2,1-2H3
InChIKeyNDGBUHRRZXAPQN-UHFFFAOYSA-N
XLogP0.99
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)-pyrimidin-5-ylmethyl]ethanamine
CID 115336884
N-[(1,1-dioxothiolan-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]ethanamine
CID 64905159
N-[(1,1-dioxothiolan-3-yl)-thiophen-2-ylmethyl]ethanamine
CID 64904958
N-[(1,1-dioxothiolan-3-yl)-thiophen-3-ylmethyl]ethanamine
CID 115336829
N-[(2-cyclopropylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 79978095
N-[(3-ethylimidazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 66118433
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115336818
N-[(5-bromothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 64905985
N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 107513726
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 114659442
3-[chloro-(3-propan-2-ylimidazol-4-yl)methyl]thiolane 1,1-dioxide
CID 66130328
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 115336880

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine (CID 66134636) is N-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine is CCNC(c1cncn1CC)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine?
The InChIKey is NDGBUHRRZXAPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-3-14-12(10-5-6-18(16,17)8-10)11-7-13-9-15(11)4-2/h7,9-10,12,14H,3-6,8H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine?
N-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine has a molecular weight of 271.39 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)-(3-ethylimidazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 66134636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).