3-[5,5-dimethylhexyl(methyl)amino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione

C15H26N2S2 — CID 139377016

IUPAC3-[5,5-dimethylhexyl(methyl)amino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione
SMILESCCNc1c(N(C)CCCCC(C)(C)C)c(=S)c1=S
InChIInChI=1S/C15H26N2S2/c1-6-16-11-12(14(19)13(11)18)17(5)10-8-7-9-15(2,3)4/h16H,6-10H2,1-5H3
InChIKeyTVIDHBNUQXJVIW-UHFFFAOYSA-N
MW298.52 g/mol
LogP5.11
Rot. Bonds7

About 3-[5,5-dimethylhexyl(methyl)amino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione

3-[5,5-dimethylhexyl(methyl)amino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione (PubChem CID 139377016) has the molecular formula C15H26N2S2 and a molecular weight of 298.52 g/mol. Its IUPAC name is 3-[5,5-dimethylhexyl(methyl)amino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-[5,5-dimethylhexyl(methyl)amino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione
PubChem CID139377016
Molecular FormulaC15H26N2S2
Molecular Weight298.52 g/mol
Exact Mass298.15
IUPAC Name3-[5,5-dimethylhexyl(methyl)amino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione
SMILESCCNc1c(N(C)CCCCC(C)(C)C)c(=S)c1=S
InChIInChI=1S/C15H26N2S2/c1-6-16-11-12(14(19)13(11)18)17(5)10-8-7-9-15(2,3)4/h16H,6-10H2,1-5H3
InChIKeyTVIDHBNUQXJVIW-UHFFFAOYSA-N
XLogP5.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5,5-dimethylhexyl(methyl)amino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-[5,5-dimethylhexyl(methyl)amino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione (CID 139377016) is 3-[5,5-dimethylhexyl(methyl)amino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-[5,5-dimethylhexyl(methyl)amino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-[5,5-dimethylhexyl(methyl)amino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione is CCNc1c(N(C)CCCCC(C)(C)C)c(=S)c1=S.
What is the InChIKey of 3-[5,5-dimethylhexyl(methyl)amino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione?
The InChIKey is TVIDHBNUQXJVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S2/c1-6-16-11-12(14(19)13(11)18)17(5)10-8-7-9-15(2,3)4/h16H,6-10H2,1-5H3.
What are the key properties of 3-[5,5-dimethylhexyl(methyl)amino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione?
3-[5,5-dimethylhexyl(methyl)amino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione has a molecular weight of 298.52 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,5-dimethylhexyl(methyl)amino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 139377016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).