2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one;2-(4,4-dimethylpentylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one

C83H146N10O9S5 — CID 167554322

About 2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one;2-(4,4-dimethylpentylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one

2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one;2-(4,4-dimethylpentylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 167554322) has the molecular formula C83H146N10O9S5 and a molecular weight of 1588.48 g/mol. Its IUPAC name is 2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one;2-(4,4-dimethylpentylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one;2-(4,4-dimethylpentylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one
• PubChem CID: 167554322
• Molecular Formula: C83H146N10O9S5
• Molecular Weight: 1588.48 g/mol
• Exact Mass: 1586.99
• IUPAC Name: 2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one;2-(4,4-dimethylpentylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one
• SMILES: CCCN(C)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=S.CCCN(CC)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=S.CCCN(CCC)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=S.CCN(CC)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=S.CNc1c(NCCCC(C)(C)C)c(=O)c1=S
• InChI: InChI=1S/C19H34N2O2S.C18H32N2O2S.2C17H30N2O2S.C12H20N2OS/c1-7-9-21(10-8-2)12-14-23-13-11-20(6)16-15(19(3,4)5)17(22)18(16)24;1-7-9-20(8-2)11-13-22-12-10-19(6)15-14(18(3,4)5)16(21)17(15)23;1-7-8-18(5)9-11-21-12-10-19(6)14-13(17(2,3)4)15(20)16(14)22;1-7-19(8-2)10-12-21-11-9-18(6)14-13(17(3,4)5)15(20)16(14)22;1-12(2,3)6-5-7-14-8-9(13-4)11(16)10(8)15/h7-14H2,1-6H3;7-13H2,1-6H3;2*7-12H2,1-6H3;13-14H,5-7H2,1-4H3
• InChIKey: CURUTYGRNZPXEQ-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 172.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 44
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.48
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one;2-(4,4-dimethylpentylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one?

The IUPAC name of 2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one;2-(4,4-dimethylpentylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one (CID 167554322) is 2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one;2-(4,4-dimethylpentylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one.

What is the SMILES notation for 2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one;2-(4,4-dimethylpentylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one?

The canonical SMILES for 2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one;2-(4,4-dimethylpentylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one is CCCN(C)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=S.CCCN(CC)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=S.CCCN(CCC)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=S.CCN(CC)CCOCCN(C)c1c(C(C)(C)C)c(=O)c1=S.CNc1c(NCCCC(C)(C)C)c(=O)c1=S.

What is the InChIKey of 2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one;2-(4,4-dimethylpentylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one?

The InChIKey is CURUTYGRNZPXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O2S.C18H32N2O2S.2C17H30N2O2S.C12H20N2OS/c1-7-9-21(10-8-2)12-14-23-13-11-20(6)16-15(19(3,4)5)17(22)18(16)24;1-7-9-20(8-2)11-13-22-12-10-19(6)15-14(18(3,4)5)16(21)17(15)23;1-7-8-18(5)9-11-21-12-10-19(6)14-13(17(2,3)4)15(20)16(14)22;1-7-19(8-2)10-12-21-11-9-18(6)14-13(17(3,4)5)15(20)16(14)22;1-12(2,3)6-5-7-14-8-9(13-4)11(16)10(8)15/h7-14H2,1-6H3;7-13H2,1-6H3;2*7-12H2,1-6H3;13-14H,5-7H2,1-4H3.

What are the key properties of 2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one;2-(4,4-dimethylpentylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one?

2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one;2-(4,4-dimethylpentylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 1588.48 g/mol, XLogP of 15.08, 44 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-3-[2-[2-(diethylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-(dipropylamino)ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[2-[2-[ethyl(propyl)amino]ethoxy]ethyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;2-tert-butyl-3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one;2-(4,4-dimethylpentylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 167554322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).