1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-pyridin-2-ylpropan-1-amine

C14H22N2O2S — CID 66446243

IUPAC1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-pyridin-2-ylpropan-1-amine
SMILESCCNC(C1CCS(=O)(=O)C1)C(C)c1ccccn1
InChIInChI=1S/C14H22N2O2S/c1-3-15-14(12-7-9-19(17,18)10-12)11(2)13-6-4-5-8-16-13/h4-6,8,11-12,14-15H,3,7,9-10H2,1-2H3
InChIKeyMQZJDTZRHDGSLD-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.60
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-pyridin-2-ylpropan-1-amine

1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-pyridin-2-ylpropan-1-amine (PubChem CID 66446243) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-pyridin-2-ylpropan-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-pyridin-2-ylpropan-1-amine
PubChem CID66446243
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-pyridin-2-ylpropan-1-amine
SMILESCCNC(C1CCS(=O)(=O)C1)C(C)c1ccccn1
InChIInChI=1S/C14H22N2O2S/c1-3-15-14(12-7-9-19(17,18)10-12)11(2)13-6-4-5-8-16-13/h4-6,8,11-12,14-15H,3,7,9-10H2,1-2H3
InChIKeyMQZJDTZRHDGSLD-UHFFFAOYSA-N
XLogP1.60
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Betahistine Mesilate
CID 198334
Betahistine monomesilate
CID 6420033
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RP 40749
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3-[(2S,4S)-1-methyl-4-(methylsulfanylmethyl)pyrrolidin-2-yl]pyridine
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(2R)-1-oxo-N-propyl-2-pyridin-3-ylthiane-2-carbothioamide
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(2R)-N-ethyl-1-oxo-2-pyridin-3-ylthiane-2-carbothioamide
CID 45266381
2-methyl-N-[[6-(2-pyrrolidin-1-ylsulfonylphenyl)-3-pyridinyl]methyl]propan-1-amine
CID 53465560
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(quinolin-8-ylmethyl)methanamine
CID 93420731
N-((3R,4R)-1-methyl-4-(4-(pyridin-3-yl)phenyl)pyrrolidin-3-yl)propane-2-sulfonamide
CID 11595635
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CID 3038179
2-(Pyridin-2-yl)octanimidothioic acid
CID 3038180

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-pyridin-2-ylpropan-1-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-pyridin-2-ylpropan-1-amine (CID 66446243) is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-pyridin-2-ylpropan-1-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-pyridin-2-ylpropan-1-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-pyridin-2-ylpropan-1-amine is CCNC(C1CCS(=O)(=O)C1)C(C)c1ccccn1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-pyridin-2-ylpropan-1-amine?
The InChIKey is MQZJDTZRHDGSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-15-14(12-7-9-19(17,18)10-12)11(2)13-6-4-5-8-16-13/h4-6,8,11-12,14-15H,3,7,9-10H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-pyridin-2-ylpropan-1-amine?
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-pyridin-2-ylpropan-1-amine has a molecular weight of 282.41 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-pyridin-2-ylpropan-1-amine is sourced from PubChem (CID 66446243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).