3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one

C12H20N2OS — CID 155278551

IUPAC3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCc1c(N(C)CCCCN(C)C)c(=S)c1=O
InChIInChI=1S/C12H20N2OS/c1-9-10(12(16)11(9)15)14(4)8-6-5-7-13(2)3/h5-8H2,1-4H3
InChIKeyUJKOOQYAJDTKFY-UHFFFAOYSA-N
MW240.37 g/mol
LogP1.74
Rot. Bonds6

About 3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one

3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 155278551) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID155278551
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCc1c(N(C)CCCCN(C)C)c(=S)c1=O
InChIInChI=1S/C12H20N2OS/c1-9-10(12(16)11(9)15)14(4)8-6-5-7-13(2)3/h5-8H2,1-4H3
InChIKeyUJKOOQYAJDTKFY-UHFFFAOYSA-N
XLogP1.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 51.74
H-Bond Donors ≤ 50
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-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one (CID 155278551) is 3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one is Cc1c(N(C)CCCCN(C)C)c(=S)c1=O.
What is the InChIKey of 3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is UJKOOQYAJDTKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-9-10(12(16)11(9)15)14(4)8-6-5-7-13(2)3/h5-8H2,1-4H3.
What are the key properties of 3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 240.37 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 155278551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).