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

C11H18N2S2 — CID 139377014

IUPAC3-(methylamino)-4-[methyl(pentyl)amino]cyclobut-3-ene-1,2-dithione
SMILESCCCCCN(C)c1c(NC)c(=S)c1=S
InChIInChI=1S/C11H18N2S2/c1-4-5-6-7-13(3)9-8(12-2)10(14)11(9)15/h12H,4-7H2,1-3H3
InChIKeyXINQDUYAKDYZLJ-UHFFFAOYSA-N
MW242.41 g/mol
LogP3.69
Rot. Bonds6

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

3-(methylamino)-4-[methyl(pentyl)amino]cyclobut-3-ene-1,2-dithione (PubChem CID 139377014) has the molecular formula C11H18N2S2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 3-(methylamino)-4-[methyl(pentyl)amino]cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-(methylamino)-4-[methyl(pentyl)amino]cyclobut-3-ene-1,2-dithione
PubChem CID139377014
Molecular FormulaC11H18N2S2
Molecular Weight242.41 g/mol
Exact Mass242.09
IUPAC Name3-(methylamino)-4-[methyl(pentyl)amino]cyclobut-3-ene-1,2-dithione
SMILESCCCCCN(C)c1c(NC)c(=S)c1=S
InChIInChI=1S/C11H18N2S2/c1-4-5-6-7-13(3)9-8(12-2)10(14)11(9)15/h12H,4-7H2,1-3H3
InChIKeyXINQDUYAKDYZLJ-UHFFFAOYSA-N
XLogP3.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.69
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-(methylamino)-4-[methyl(pentyl)amino]cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-(methylamino)-4-[methyl(pentyl)amino]cyclobut-3-ene-1,2-dithione (CID 139377014) is 3-(methylamino)-4-[methyl(pentyl)amino]cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-(methylamino)-4-[methyl(pentyl)amino]cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-(methylamino)-4-[methyl(pentyl)amino]cyclobut-3-ene-1,2-dithione is CCCCCN(C)c1c(NC)c(=S)c1=S.
What is the InChIKey of 3-(methylamino)-4-[methyl(pentyl)amino]cyclobut-3-ene-1,2-dithione?
The InChIKey is XINQDUYAKDYZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S2/c1-4-5-6-7-13(3)9-8(12-2)10(14)11(9)15/h12H,4-7H2,1-3H3.
What are the key properties of 3-(methylamino)-4-[methyl(pentyl)amino]cyclobut-3-ene-1,2-dithione?
3-(methylamino)-4-[methyl(pentyl)amino]cyclobut-3-ene-1,2-dithione has a molecular weight of 242.41 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-[methyl(pentyl)amino]cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 139377014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).