N'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine

C12H26N2O2S — CID 62256858

IUPACN'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine
SMILESCCC(CC)(CN)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H26N2O2S/c1-4-12(5-2,9-13)10-14(3)11-6-7-17(15,16)8-11/h11H,4-10,13H2,1-3H3
InChIKeyPOAUMAJDZBOOJY-UHFFFAOYSA-N
MW262.42 g/mol
LogP0.87
Rot. Bonds6

About N'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine

N'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine (PubChem CID 62256858) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine
PubChem CID62256858
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine
SMILESCCC(CC)(CN)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H26N2O2S/c1-4-12(5-2,9-13)10-14(3)11-6-7-17(15,16)8-11/h11H,4-10,13H2,1-3H3
InChIKeyPOAUMAJDZBOOJY-UHFFFAOYSA-N
XLogP0.87
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(1,1-dioxothiolan-3-yl)-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 62846945
2,2-diethyl-N'-(4-ethylcyclohexyl)-N'-methylpropane-1,3-diamine
CID 62260394
N'-(1,1-dioxothiolan-3-yl)-N'-methylbut-2-ene-1,4-diamine
CID 77110448
N'-(1,1-dioxothiolan-3-yl)-2-ethyl-N'-methylbutane-1,4-diamine
CID 81080824
N-(1,1-dioxothiolan-3-yl)-2-ethyl-N,2-dimethyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 62256517
2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid
CID 63910335
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103069493
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
CID 62561588
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 79645531
3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid
CID 63909944
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide
CID 65252742

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine (CID 62256858) is N'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine is CCC(CC)(CN)CN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine?
The InChIKey is POAUMAJDZBOOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-4-12(5-2,9-13)10-14(3)11-6-7-17(15,16)8-11/h11H,4-10,13H2,1-3H3.
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine?
N'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine has a molecular weight of 262.42 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 62256858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).