2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine

C17H33N3O2S — CID 156727829

IUPAC2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine
SMILESCCN(C)CC.CCN(CC)CCOCCNc1cc(=S)c1=O
InChIInChI=1S/C12H20N2O2S.C5H13N/c1-3-14(4-2)6-8-16-7-5-13-10-9-11(17)12(10)15;1-4-6(3)5-2/h9,13H,3-8H2,1-2H3;4-5H2,1-3H3
InChIKeyQTCPLGSLBVDKAO-UHFFFAOYSA-N
MW343.54 g/mol
LogP2.38
Rot. Bonds11

About 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine

2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine (PubChem CID 156727829) has the molecular formula C17H33N3O2S and a molecular weight of 343.54 g/mol. Its IUPAC name is 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine.

Molecular Properties

Compound Name2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine
PubChem CID156727829
Molecular FormulaC17H33N3O2S
Molecular Weight343.54 g/mol
Exact Mass343.23
IUPAC Name2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine
SMILESCCN(C)CC.CCN(CC)CCOCCNc1cc(=S)c1=O
InChIInChI=1S/C12H20N2O2S.C5H13N/c1-3-14(4-2)6-8-16-7-5-13-10-9-11(17)12(10)15;1-4-6(3)5-2/h9,13H,3-8H2,1-2H3;4-5H2,1-3H3
InChIKeyQTCPLGSLBVDKAO-UHFFFAOYSA-N
XLogP2.38
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine?
The IUPAC name of 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine (CID 156727829) is 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine.
What is the SMILES notation for 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine?
The canonical SMILES for 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine is CCN(C)CC.CCN(CC)CCOCCNc1cc(=S)c1=O.
What is the InChIKey of 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine?
The InChIKey is QTCPLGSLBVDKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S.C5H13N/c1-3-14(4-2)6-8-16-7-5-13-10-9-11(17)12(10)15;1-4-6(3)5-2/h9,13H,3-8H2,1-2H3;4-5H2,1-3H3.
What are the key properties of 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine?
2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine has a molecular weight of 343.54 g/mol, XLogP of 2.38, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(diethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one;N-ethyl-N-methylethanamine is sourced from PubChem (CID 156727829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).