3-(diethylamino)-4-(pentylamino)cyclobut-3-ene-1,2-dithione

C13H22N2S2 — CID 139376943

IUPAC3-(diethylamino)-4-(pentylamino)cyclobut-3-ene-1,2-dithione
SMILESCCCCCNc1c(N(CC)CC)c(=S)c1=S
InChIInChI=1S/C13H22N2S2/c1-4-7-8-9-14-10-11(13(17)12(10)16)15(5-2)6-3/h14H,4-9H2,1-3H3
InChIKeyGCAXRRMNPIOBIA-UHFFFAOYSA-N
MW270.47 g/mol
LogP4.47
Rot. Bonds8

About 3-(diethylamino)-4-(pentylamino)cyclobut-3-ene-1,2-dithione

3-(diethylamino)-4-(pentylamino)cyclobut-3-ene-1,2-dithione (PubChem CID 139376943) has the molecular formula C13H22N2S2 and a molecular weight of 270.47 g/mol. Its IUPAC name is 3-(diethylamino)-4-(pentylamino)cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-(diethylamino)-4-(pentylamino)cyclobut-3-ene-1,2-dithione
PubChem CID139376943
Molecular FormulaC13H22N2S2
Molecular Weight270.47 g/mol
Exact Mass270.12
IUPAC Name3-(diethylamino)-4-(pentylamino)cyclobut-3-ene-1,2-dithione
SMILESCCCCCNc1c(N(CC)CC)c(=S)c1=S
InChIInChI=1S/C13H22N2S2/c1-4-7-8-9-14-10-11(13(17)12(10)16)15(5-2)6-3/h14H,4-9H2,1-3H3
InChIKeyGCAXRRMNPIOBIA-UHFFFAOYSA-N
XLogP4.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.47
LogP ≤ 54.47
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-(diethylamino)-4-(pentylamino)cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-(diethylamino)-4-(pentylamino)cyclobut-3-ene-1,2-dithione (CID 139376943) is 3-(diethylamino)-4-(pentylamino)cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-(diethylamino)-4-(pentylamino)cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-(diethylamino)-4-(pentylamino)cyclobut-3-ene-1,2-dithione is CCCCCNc1c(N(CC)CC)c(=S)c1=S.
What is the InChIKey of 3-(diethylamino)-4-(pentylamino)cyclobut-3-ene-1,2-dithione?
The InChIKey is GCAXRRMNPIOBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S2/c1-4-7-8-9-14-10-11(13(17)12(10)16)15(5-2)6-3/h14H,4-9H2,1-3H3.
What are the key properties of 3-(diethylamino)-4-(pentylamino)cyclobut-3-ene-1,2-dithione?
3-(diethylamino)-4-(pentylamino)cyclobut-3-ene-1,2-dithione has a molecular weight of 270.47 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-4-(pentylamino)cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 139376943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).