N-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methyl-2-methylidenepropane-1,3-diamine

C11H22N2O2S — CID 103069492

IUPACN-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methyl-2-methylidenepropane-1,3-diamine
SMILESC=C(CNCC)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O2S/c1-4-12-7-10(2)8-13(3)11-5-6-16(14,15)9-11/h11-12H,2,4-9H2,1,3H3
InChIKeyHBDJJMVJQFTEAZ-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.27
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methyl-2-methylidenepropane-1,3-diamine

N-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methyl-2-methylidenepropane-1,3-diamine (PubChem CID 103069492) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methyl-2-methylidenepropane-1,3-diamine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methyl-2-methylidenepropane-1,3-diamine
PubChem CID103069492
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methyl-2-methylidenepropane-1,3-diamine
SMILESC=C(CNCC)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O2S/c1-4-12-7-10(2)8-13(3)11-5-6-16(14,15)9-11/h11-12H,2,4-9H2,1,3H3
InChIKeyHBDJJMVJQFTEAZ-UHFFFAOYSA-N
XLogP0.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methyl-2-methylidenepropane-1,3-diamine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methyl-2-methylidenepropane-1,3-diamine (CID 103069492) is N-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methyl-2-methylidenepropane-1,3-diamine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methyl-2-methylidenepropane-1,3-diamine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methyl-2-methylidenepropane-1,3-diamine is C=C(CNCC)CN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methyl-2-methylidenepropane-1,3-diamine?
The InChIKey is HBDJJMVJQFTEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-4-12-7-10(2)8-13(3)11-5-6-16(14,15)9-11/h11-12H,2,4-9H2,1,3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methyl-2-methylidenepropane-1,3-diamine?
N-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methyl-2-methylidenepropane-1,3-diamine has a molecular weight of 246.38 g/mol, XLogP of 0.27, 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)-N'-ethyl-N-methyl-2-methylidenepropane-1,3-diamine is sourced from PubChem (CID 103069492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).