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

C14H24N2S2 — CID 139376953

IUPAC3-[5,5-dimethylhexyl(methyl)amino]-4-(methylamino)cyclobut-3-ene-1,2-dithione
SMILESCNc1c(N(C)CCCCC(C)(C)C)c(=S)c1=S
InChIInChI=1S/C14H24N2S2/c1-14(2,3)8-6-7-9-16(5)11-10(15-4)12(17)13(11)18/h15H,6-9H2,1-5H3
InChIKeyLHNJZBMMCIYUIQ-UHFFFAOYSA-N
MW284.49 g/mol
LogP4.72
Rot. Bonds6

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

3-[5,5-dimethylhexyl(methyl)amino]-4-(methylamino)cyclobut-3-ene-1,2-dithione (PubChem CID 139376953) has the molecular formula C14H24N2S2 and a molecular weight of 284.49 g/mol. Its IUPAC name is 3-[5,5-dimethylhexyl(methyl)amino]-4-(methylamino)cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-[5,5-dimethylhexyl(methyl)amino]-4-(methylamino)cyclobut-3-ene-1,2-dithione
PubChem CID139376953
Molecular FormulaC14H24N2S2
Molecular Weight284.49 g/mol
Exact Mass284.14
IUPAC Name3-[5,5-dimethylhexyl(methyl)amino]-4-(methylamino)cyclobut-3-ene-1,2-dithione
SMILESCNc1c(N(C)CCCCC(C)(C)C)c(=S)c1=S
InChIInChI=1S/C14H24N2S2/c1-14(2,3)8-6-7-9-16(5)11-10(15-4)12(17)13(11)18/h15H,6-9H2,1-5H3
InChIKeyLHNJZBMMCIYUIQ-UHFFFAOYSA-N
XLogP4.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.49
LogP ≤ 54.72
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-(methylamino)cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-[5,5-dimethylhexyl(methyl)amino]-4-(methylamino)cyclobut-3-ene-1,2-dithione (CID 139376953) is 3-[5,5-dimethylhexyl(methyl)amino]-4-(methylamino)cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-[5,5-dimethylhexyl(methyl)amino]-4-(methylamino)cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-[5,5-dimethylhexyl(methyl)amino]-4-(methylamino)cyclobut-3-ene-1,2-dithione is CNc1c(N(C)CCCCC(C)(C)C)c(=S)c1=S.
What is the InChIKey of 3-[5,5-dimethylhexyl(methyl)amino]-4-(methylamino)cyclobut-3-ene-1,2-dithione?
The InChIKey is LHNJZBMMCIYUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S2/c1-14(2,3)8-6-7-9-16(5)11-10(15-4)12(17)13(11)18/h15H,6-9H2,1-5H3.
What are the key properties of 3-[5,5-dimethylhexyl(methyl)amino]-4-(methylamino)cyclobut-3-ene-1,2-dithione?
3-[5,5-dimethylhexyl(methyl)amino]-4-(methylamino)cyclobut-3-ene-1,2-dithione has a molecular weight of 284.49 g/mol, XLogP of 4.72, 6 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-(methylamino)cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 139376953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).