3-[3-(diethylamino)propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione

C13H22N2S2 — CID 139376706

IUPAC3-[3-(diethylamino)propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione
SMILESCCN(CC)CCCN(C)c1c(C)c(=S)c1=S
InChIInChI=1S/C13H22N2S2/c1-5-15(6-2)9-7-8-14(4)11-10(3)12(16)13(11)17/h5-9H2,1-4H3
InChIKeyAECMKRXDFZUTPY-UHFFFAOYSA-N
MW270.47 g/mol
LogP3.50
Rot. Bonds7

About 3-[3-(diethylamino)propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione

3-[3-(diethylamino)propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione (PubChem CID 139376706) has the molecular formula C13H22N2S2 and a molecular weight of 270.47 g/mol. Its IUPAC name is 3-[3-(diethylamino)propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-[3-(diethylamino)propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione
PubChem CID139376706
Molecular FormulaC13H22N2S2
Molecular Weight270.47 g/mol
Exact Mass270.12
IUPAC Name3-[3-(diethylamino)propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione
SMILESCCN(CC)CCCN(C)c1c(C)c(=S)c1=S
InChIInChI=1S/C13H22N2S2/c1-5-15(6-2)9-7-8-14(4)11-10(3)12(16)13(11)17/h5-9H2,1-4H3
InChIKeyAECMKRXDFZUTPY-UHFFFAOYSA-N
XLogP3.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-[3-(diethylamino)propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione (CID 139376706) is 3-[3-(diethylamino)propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-[3-(diethylamino)propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-[3-(diethylamino)propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione is CCN(CC)CCCN(C)c1c(C)c(=S)c1=S.
What is the InChIKey of 3-[3-(diethylamino)propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione?
The InChIKey is AECMKRXDFZUTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S2/c1-5-15(6-2)9-7-8-14(4)11-10(3)12(16)13(11)17/h5-9H2,1-4H3.
What are the key properties of 3-[3-(diethylamino)propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione?
3-[3-(diethylamino)propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione has a molecular weight of 270.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 139376706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).