3-[2-[ethyl(methyl)amino]ethyl-methylamino]cyclobut-3-ene-1,2-dione;methanethiol

C11H20N2O2S — CID 153333432

IUPAC3-[2-[ethyl(methyl)amino]ethyl-methylamino]cyclobut-3-ene-1,2-dione;methanethiol
SMILESCCN(C)CCN(C)c1cc(=O)c1=O.CS
InChIInChI=1S/C10H16N2O2.CH4S/c1-4-11(2)5-6-12(3)8-7-9(13)10(8)14;1-2/h7H,4-6H2,1-3H3;2H,1H3
InChIKeyMWRDHQNEGLDJLH-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.22
Rot. Bonds5

About 3-[2-[ethyl(methyl)amino]ethyl-methylamino]cyclobut-3-ene-1,2-dione;methanethiol

3-[2-[ethyl(methyl)amino]ethyl-methylamino]cyclobut-3-ene-1,2-dione;methanethiol (PubChem CID 153333432) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-[2-[ethyl(methyl)amino]ethyl-methylamino]cyclobut-3-ene-1,2-dione;methanethiol.

Molecular Properties

Compound Name3-[2-[ethyl(methyl)amino]ethyl-methylamino]cyclobut-3-ene-1,2-dione;methanethiol
PubChem CID153333432
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name3-[2-[ethyl(methyl)amino]ethyl-methylamino]cyclobut-3-ene-1,2-dione;methanethiol
SMILESCCN(C)CCN(C)c1cc(=O)c1=O.CS
InChIInChI=1S/C10H16N2O2.CH4S/c1-4-11(2)5-6-12(3)8-7-9(13)10(8)14;1-2/h7H,4-6H2,1-3H3;2H,1H3
InChIKeyMWRDHQNEGLDJLH-UHFFFAOYSA-N
XLogP0.22
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[ethyl(methyl)amino]ethyl-methylamino]cyclobut-3-ene-1,2-dione;methanethiol?
The IUPAC name of 3-[2-[ethyl(methyl)amino]ethyl-methylamino]cyclobut-3-ene-1,2-dione;methanethiol (CID 153333432) is 3-[2-[ethyl(methyl)amino]ethyl-methylamino]cyclobut-3-ene-1,2-dione;methanethiol.
What is the SMILES notation for 3-[2-[ethyl(methyl)amino]ethyl-methylamino]cyclobut-3-ene-1,2-dione;methanethiol?
The canonical SMILES for 3-[2-[ethyl(methyl)amino]ethyl-methylamino]cyclobut-3-ene-1,2-dione;methanethiol is CCN(C)CCN(C)c1cc(=O)c1=O.CS.
What is the InChIKey of 3-[2-[ethyl(methyl)amino]ethyl-methylamino]cyclobut-3-ene-1,2-dione;methanethiol?
The InChIKey is MWRDHQNEGLDJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2.CH4S/c1-4-11(2)5-6-12(3)8-7-9(13)10(8)14;1-2/h7H,4-6H2,1-3H3;2H,1H3.
What are the key properties of 3-[2-[ethyl(methyl)amino]ethyl-methylamino]cyclobut-3-ene-1,2-dione;methanethiol?
3-[2-[ethyl(methyl)amino]ethyl-methylamino]cyclobut-3-ene-1,2-dione;methanethiol has a molecular weight of 244.36 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[ethyl(methyl)amino]ethyl-methylamino]cyclobut-3-ene-1,2-dione;methanethiol is sourced from PubChem (CID 153333432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).