3-tert-butyl-4-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]cyclobut-3-ene-1,2-dithione

C17H30N2OS2 — CID 146180067

IUPAC3-tert-butyl-4-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]cyclobut-3-ene-1,2-dithione
SMILESCCCN(C)CCOCCN(C)c1c(C(C)(C)C)c(=S)c1=S
InChIInChI=1S/C17H30N2OS2/c1-7-8-18(5)9-11-20-12-10-19(6)14-13(17(2,3)4)15(21)16(14)22/h7-12H2,1-6H3
InChIKeyKIVYVNWQBMARQJ-UHFFFAOYSA-N
MW342.57 g/mol
LogP4.11
Rot. Bonds9

About 3-tert-butyl-4-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]cyclobut-3-ene-1,2-dithione

3-tert-butyl-4-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]cyclobut-3-ene-1,2-dithione (PubChem CID 146180067) has the molecular formula C17H30N2OS2 and a molecular weight of 342.57 g/mol. Its IUPAC name is 3-tert-butyl-4-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-tert-butyl-4-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]cyclobut-3-ene-1,2-dithione
PubChem CID146180067
Molecular FormulaC17H30N2OS2
Molecular Weight342.57 g/mol
Exact Mass342.18
IUPAC Name3-tert-butyl-4-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]cyclobut-3-ene-1,2-dithione
SMILESCCCN(C)CCOCCN(C)c1c(C(C)(C)C)c(=S)c1=S
InChIInChI=1S/C17H30N2OS2/c1-7-8-18(5)9-11-20-12-10-19(6)14-13(17(2,3)4)15(21)16(14)22/h7-12H2,1-6H3
InChIKeyKIVYVNWQBMARQJ-UHFFFAOYSA-N
XLogP4.11
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.57
LogP ≤ 54.11
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-4-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-tert-butyl-4-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]cyclobut-3-ene-1,2-dithione (CID 146180067) is 3-tert-butyl-4-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-tert-butyl-4-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-tert-butyl-4-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]cyclobut-3-ene-1,2-dithione is CCCN(C)CCOCCN(C)c1c(C(C)(C)C)c(=S)c1=S.
What is the InChIKey of 3-tert-butyl-4-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]cyclobut-3-ene-1,2-dithione?
The InChIKey is KIVYVNWQBMARQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2OS2/c1-7-8-18(5)9-11-20-12-10-19(6)14-13(17(2,3)4)15(21)16(14)22/h7-12H2,1-6H3.
What are the key properties of 3-tert-butyl-4-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]cyclobut-3-ene-1,2-dithione?
3-tert-butyl-4-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]cyclobut-3-ene-1,2-dithione has a molecular weight of 342.57 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 146180067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).