3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one

C12H18N2OS — CID 155281019

IUPAC3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESC=Cc1c(N(C)CCCN(C)C)c(=S)c1=O
InChIInChI=1S/C12H18N2OS/c1-5-9-10(12(16)11(9)15)14(4)8-6-7-13(2)3/h5H,1,6-8H2,2-4H3
InChIKeyLKQFQFBXRRMCER-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.68
Rot. Bonds6

About 3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one

3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 155281019) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID155281019
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESC=Cc1c(N(C)CCCN(C)C)c(=S)c1=O
InChIInChI=1S/C12H18N2OS/c1-5-9-10(12(16)11(9)15)14(4)8-6-7-13(2)3/h5H,1,6-8H2,2-4H3
InChIKeyLKQFQFBXRRMCER-UHFFFAOYSA-N
XLogP1.68
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one (CID 155281019) is 3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one is C=Cc1c(N(C)CCCN(C)C)c(=S)c1=O.
What is the InChIKey of 3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is LKQFQFBXRRMCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-5-9-10(12(16)11(9)15)14(4)8-6-7-13(2)3/h5H,1,6-8H2,2-4H3.
What are the key properties of 3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one?
3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 238.36 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 155281019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).