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

C9H14N2S2 — CID 139376699

IUPAC3-methyl-4-[3-(methylamino)propylamino]cyclobut-3-ene-1,2-dithione
SMILESCNCCCNc1c(C)c(=S)c1=S
InChIInChI=1S/C9H14N2S2/c1-6-7(9(13)8(6)12)11-5-3-4-10-2/h10-11H,3-5H2,1-2H3
InChIKeyAEPXEUGKIBRGEC-UHFFFAOYSA-N
MW214.36 g/mol
LogP2.35
Rot. Bonds5

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

3-methyl-4-[3-(methylamino)propylamino]cyclobut-3-ene-1,2-dithione (PubChem CID 139376699) has the molecular formula C9H14N2S2 and a molecular weight of 214.36 g/mol. Its IUPAC name is 3-methyl-4-[3-(methylamino)propylamino]cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-methyl-4-[3-(methylamino)propylamino]cyclobut-3-ene-1,2-dithione
PubChem CID139376699
Molecular FormulaC9H14N2S2
Molecular Weight214.36 g/mol
Exact Mass214.06
IUPAC Name3-methyl-4-[3-(methylamino)propylamino]cyclobut-3-ene-1,2-dithione
SMILESCNCCCNc1c(C)c(=S)c1=S
InChIInChI=1S/C9H14N2S2/c1-6-7(9(13)8(6)12)11-5-3-4-10-2/h10-11H,3-5H2,1-2H3
InChIKeyAEPXEUGKIBRGEC-UHFFFAOYSA-N
XLogP2.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 52.35
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-methyl-4-[3-(methylamino)propylamino]cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-methyl-4-[3-(methylamino)propylamino]cyclobut-3-ene-1,2-dithione (CID 139376699) is 3-methyl-4-[3-(methylamino)propylamino]cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-methyl-4-[3-(methylamino)propylamino]cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-methyl-4-[3-(methylamino)propylamino]cyclobut-3-ene-1,2-dithione is CNCCCNc1c(C)c(=S)c1=S.
What is the InChIKey of 3-methyl-4-[3-(methylamino)propylamino]cyclobut-3-ene-1,2-dithione?
The InChIKey is AEPXEUGKIBRGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S2/c1-6-7(9(13)8(6)12)11-5-3-4-10-2/h10-11H,3-5H2,1-2H3.
What are the key properties of 3-methyl-4-[3-(methylamino)propylamino]cyclobut-3-ene-1,2-dithione?
3-methyl-4-[3-(methylamino)propylamino]cyclobut-3-ene-1,2-dithione has a molecular weight of 214.36 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(methylamino)propylamino]cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 139376699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).