3-(dimethylamino)-4-(hexylamino)cyclobut-3-ene-1,2-dithione

C12H20N2S2 — CID 139376999

IUPAC3-(dimethylamino)-4-(hexylamino)cyclobut-3-ene-1,2-dithione
SMILESCCCCCCNc1c(N(C)C)c(=S)c1=S
InChIInChI=1S/C12H20N2S2/c1-4-5-6-7-8-13-9-10(14(2)3)12(16)11(9)15/h13H,4-8H2,1-3H3
InChIKeyRTNUICBQKCJQEZ-UHFFFAOYSA-N
MW256.44 g/mol
LogP4.08
Rot. Bonds7

About 3-(dimethylamino)-4-(hexylamino)cyclobut-3-ene-1,2-dithione

3-(dimethylamino)-4-(hexylamino)cyclobut-3-ene-1,2-dithione (PubChem CID 139376999) has the molecular formula C12H20N2S2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 3-(dimethylamino)-4-(hexylamino)cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-(dimethylamino)-4-(hexylamino)cyclobut-3-ene-1,2-dithione
PubChem CID139376999
Molecular FormulaC12H20N2S2
Molecular Weight256.44 g/mol
Exact Mass256.11
IUPAC Name3-(dimethylamino)-4-(hexylamino)cyclobut-3-ene-1,2-dithione
SMILESCCCCCCNc1c(N(C)C)c(=S)c1=S
InChIInChI=1S/C12H20N2S2/c1-4-5-6-7-8-13-9-10(14(2)3)12(16)11(9)15/h13H,4-8H2,1-3H3
InChIKeyRTNUICBQKCJQEZ-UHFFFAOYSA-N
XLogP4.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 54.08
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-(dimethylamino)-4-(hexylamino)cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-(dimethylamino)-4-(hexylamino)cyclobut-3-ene-1,2-dithione (CID 139376999) is 3-(dimethylamino)-4-(hexylamino)cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-(dimethylamino)-4-(hexylamino)cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-(dimethylamino)-4-(hexylamino)cyclobut-3-ene-1,2-dithione is CCCCCCNc1c(N(C)C)c(=S)c1=S.
What is the InChIKey of 3-(dimethylamino)-4-(hexylamino)cyclobut-3-ene-1,2-dithione?
The InChIKey is RTNUICBQKCJQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S2/c1-4-5-6-7-8-13-9-10(14(2)3)12(16)11(9)15/h13H,4-8H2,1-3H3.
What are the key properties of 3-(dimethylamino)-4-(hexylamino)cyclobut-3-ene-1,2-dithione?
3-(dimethylamino)-4-(hexylamino)cyclobut-3-ene-1,2-dithione has a molecular weight of 256.44 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-(hexylamino)cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 139376999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).