2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one

C15H26N2OS — CID 146179634

IUPAC2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCN(CC)c1c(N(C)CCC(C)(C)C)c(=S)c1=O
InChIInChI=1S/C15H26N2OS/c1-7-17(8-2)11-12(14(19)13(11)18)16(6)10-9-15(3,4)5/h7-10H2,1-6H3
InChIKeyFZGRCOPDTBZZOY-UHFFFAOYSA-N
MW282.45 g/mol
LogP3.37
Rot. Bonds6

About 2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one

2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146179634) has the molecular formula C15H26N2OS and a molecular weight of 282.45 g/mol. Its IUPAC name is 2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID146179634
Molecular FormulaC15H26N2OS
Molecular Weight282.45 g/mol
Exact Mass282.18
IUPAC Name2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCN(CC)c1c(N(C)CCC(C)(C)C)c(=S)c1=O
InChIInChI=1S/C15H26N2OS/c1-7-17(8-2)11-12(14(19)13(11)18)16(6)10-9-15(3,4)5/h7-10H2,1-6H3
InChIKeyFZGRCOPDTBZZOY-UHFFFAOYSA-N
XLogP3.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.37
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 2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (CID 146179634) is 2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is CCN(CC)c1c(N(C)CCC(C)(C)C)c(=S)c1=O.
What is the InChIKey of 2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is FZGRCOPDTBZZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2OS/c1-7-17(8-2)11-12(14(19)13(11)18)16(6)10-9-15(3,4)5/h7-10H2,1-6H3.
What are the key properties of 2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 282.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146179634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).