3-[3-(dimethylamino)propylamino]-2-ethyl-4-sulfanylidenecyclobut-2-en-1-one

C11H18N2OS — CID 139376776

IUPAC3-[3-(dimethylamino)propylamino]-2-ethyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCc1c(NCCCN(C)C)c(=S)c1=O
InChIInChI=1S/C11H18N2OS/c1-4-8-9(11(15)10(8)14)12-6-5-7-13(2)3/h12H,4-7H2,1-3H3
InChIKeyYEEWJRAATYKVJS-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.58
Rot. Bonds6

About 3-[3-(dimethylamino)propylamino]-2-ethyl-4-sulfanylidenecyclobut-2-en-1-one

3-[3-(dimethylamino)propylamino]-2-ethyl-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 139376776) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylamino]-2-ethyl-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylamino]-2-ethyl-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID139376776
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name3-[3-(dimethylamino)propylamino]-2-ethyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCc1c(NCCCN(C)C)c(=S)c1=O
InChIInChI=1S/C11H18N2OS/c1-4-8-9(11(15)10(8)14)12-6-5-7-13(2)3/h12H,4-7H2,1-3H3
InChIKeyYEEWJRAATYKVJS-UHFFFAOYSA-N
XLogP1.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[3-(dimethylamino)propylamino]-2-ethyl-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-[3-(dimethylamino)propylamino]-2-ethyl-4-sulfanylidenecyclobut-2-en-1-one (CID 139376776) is 3-[3-(dimethylamino)propylamino]-2-ethyl-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-[3-(dimethylamino)propylamino]-2-ethyl-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-[3-(dimethylamino)propylamino]-2-ethyl-4-sulfanylidenecyclobut-2-en-1-one is CCc1c(NCCCN(C)C)c(=S)c1=O.
What is the InChIKey of 3-[3-(dimethylamino)propylamino]-2-ethyl-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is YEEWJRAATYKVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-4-8-9(11(15)10(8)14)12-6-5-7-13(2)3/h12H,4-7H2,1-3H3.
What are the key properties of 3-[3-(dimethylamino)propylamino]-2-ethyl-4-sulfanylidenecyclobut-2-en-1-one?
3-[3-(dimethylamino)propylamino]-2-ethyl-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 226.34 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylamino]-2-ethyl-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 139376776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).