3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one

C19H34N2O2S — CID 146179636

IUPAC3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(CCC)CCOCCN(C)c1c(C(C)(C)C)c(=S)c1=O
InChIInChI=1S/C19H34N2O2S/c1-7-9-21(10-8-2)12-14-23-13-11-20(6)16-15(19(3,4)5)18(24)17(16)22/h7-14H2,1-6H3
InChIKeyQMSGIOIZSVAGGA-UHFFFAOYSA-N
MW354.56 g/mol
LogP3.52
Rot. Bonds11

About 3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one

3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146179636) has the molecular formula C19H34N2O2S and a molecular weight of 354.56 g/mol. Its IUPAC name is 3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID146179636
Molecular FormulaC19H34N2O2S
Molecular Weight354.56 g/mol
Exact Mass354.23
IUPAC Name3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(CCC)CCOCCN(C)c1c(C(C)(C)C)c(=S)c1=O
InChIInChI=1S/C19H34N2O2S/c1-7-9-21(10-8-2)12-14-23-13-11-20(6)16-15(19(3,4)5)18(24)17(16)22/h7-14H2,1-6H3
InChIKeyQMSGIOIZSVAGGA-UHFFFAOYSA-N
XLogP3.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one (CID 146179636) is 3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one is CCCN(CCC)CCOCCN(C)c1c(C(C)(C)C)c(=S)c1=O.
What is the InChIKey of 3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is QMSGIOIZSVAGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O2S/c1-7-9-21(10-8-2)12-14-23-13-11-20(6)16-15(19(3,4)5)18(24)17(16)22/h7-14H2,1-6H3.
What are the key properties of 3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 354.56 g/mol, XLogP of 3.52, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146179636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).