3-ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione

C11H18N2S2 — CID 139376715

IUPAC3-ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione
SMILESCCc1c(NCCCCNC)c(=S)c1=S
InChIInChI=1S/C11H18N2S2/c1-3-8-9(11(15)10(8)14)13-7-5-4-6-12-2/h12-13H,3-7H2,1-2H3
InChIKeyKHFVVCNDHFYVEA-UHFFFAOYSA-N
MW242.41 g/mol
LogP3.00
Rot. Bonds7

About 3-ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione

3-ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione (PubChem CID 139376715) has the molecular formula C11H18N2S2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 3-ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione
PubChem CID139376715
Molecular FormulaC11H18N2S2
Molecular Weight242.41 g/mol
Exact Mass242.09
IUPAC Name3-ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione
SMILESCCc1c(NCCCCNC)c(=S)c1=S
InChIInChI=1S/C11H18N2S2/c1-3-8-9(11(15)10(8)14)13-7-5-4-6-12-2/h12-13H,3-7H2,1-2H3
InChIKeyKHFVVCNDHFYVEA-UHFFFAOYSA-N
XLogP3.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
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-ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione (CID 139376715) is 3-ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione is CCc1c(NCCCCNC)c(=S)c1=S.
What is the InChIKey of 3-ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione?
The InChIKey is KHFVVCNDHFYVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S2/c1-3-8-9(11(15)10(8)14)13-7-5-4-6-12-2/h12-13H,3-7H2,1-2H3.
What are the key properties of 3-ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione?
3-ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione has a molecular weight of 242.41 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 139376715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).