2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one

C12H20N2OS — CID 146179898

IUPAC2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCN(C)c1c(NCCC(C)(C)C)c(=S)c1=O
InChIInChI=1S/C12H20N2OS/c1-12(2,3)6-7-13-8-9(14(4)5)10(15)11(8)16/h13H,6-7H2,1-5H3
InChIKeyWBLOOIKZQSBWSV-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.57
Rot. Bonds4

About 2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one

2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146179898) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID146179898
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCN(C)c1c(NCCC(C)(C)C)c(=S)c1=O
InChIInChI=1S/C12H20N2OS/c1-12(2,3)6-7-13-8-9(14(4)5)10(15)11(8)16/h13H,6-7H2,1-5H3
InChIKeyWBLOOIKZQSBWSV-UHFFFAOYSA-N
XLogP2.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
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 2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one (CID 146179898) is 2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one is CN(C)c1c(NCCC(C)(C)C)c(=S)c1=O.
What is the InChIKey of 2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is WBLOOIKZQSBWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-12(2,3)6-7-13-8-9(14(4)5)10(15)11(8)16/h13H,6-7H2,1-5H3.
What are the key properties of 2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one?
2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 240.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146179898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).