2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane

C17H32N2OS — CID 155719744

IUPAC2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane
SMILESCC.CCN(C)CCCN(C)c1c(C(C)(C)C)c(=O)c1=S
InChIInChI=1S/C15H26N2OS.C2H6/c1-7-16(5)9-8-10-17(6)12-11(15(2,3)4)13(18)14(12)19;1-2/h7-10H2,1-6H3;1-2H3
InChIKeyKDGPBJJNRRREJS-UHFFFAOYSA-N
MW312.52 g/mol
LogP3.75
Rot. Bonds6

About 2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane

2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane (PubChem CID 155719744) has the molecular formula C17H32N2OS and a molecular weight of 312.52 g/mol. Its IUPAC name is 2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane.

Molecular Properties

Compound Name2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane
PubChem CID155719744
Molecular FormulaC17H32N2OS
Molecular Weight312.52 g/mol
Exact Mass312.22
IUPAC Name2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane
SMILESCC.CCN(C)CCCN(C)c1c(C(C)(C)C)c(=O)c1=S
InChIInChI=1S/C15H26N2OS.C2H6/c1-7-16(5)9-8-10-17(6)12-11(15(2,3)4)13(18)14(12)19;1-2/h7-10H2,1-6H3;1-2H3
InChIKeyKDGPBJJNRRREJS-UHFFFAOYSA-N
XLogP3.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.52
LogP ≤ 53.75
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-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane?
The IUPAC name of 2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane (CID 155719744) is 2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane.
What is the SMILES notation for 2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane?
The canonical SMILES for 2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane is CC.CCN(C)CCCN(C)c1c(C(C)(C)C)c(=O)c1=S.
What is the InChIKey of 2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane?
The InChIKey is KDGPBJJNRRREJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2OS.C2H6/c1-7-16(5)9-8-10-17(6)12-11(15(2,3)4)13(18)14(12)19;1-2/h7-10H2,1-6H3;1-2H3.
What are the key properties of 2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane?
2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane has a molecular weight of 312.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane is sourced from PubChem (CID 155719744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).