3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione

C12H20N2S2 — CID 139376697

IUPAC3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione
SMILESCCN(C)CCCN(C)c1c(C)c(=S)c1=S
InChIInChI=1S/C12H20N2S2/c1-5-13(3)7-6-8-14(4)10-9(2)11(15)12(10)16/h5-8H2,1-4H3
InChIKeyKFIPHHOJJJCYHI-UHFFFAOYSA-N
MW256.44 g/mol
LogP3.11
Rot. Bonds6

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

3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione (PubChem CID 139376697) has the molecular formula C12H20N2S2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione
PubChem CID139376697
Molecular FormulaC12H20N2S2
Molecular Weight256.44 g/mol
Exact Mass256.11
IUPAC Name3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione
SMILESCCN(C)CCCN(C)c1c(C)c(=S)c1=S
InChIInChI=1S/C12H20N2S2/c1-5-13(3)7-6-8-14(4)10-9(2)11(15)12(10)16/h5-8H2,1-4H3
InChIKeyKFIPHHOJJJCYHI-UHFFFAOYSA-N
XLogP3.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 53.11
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-[ethyl(methyl)amino]propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione (CID 139376697) is 3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione is CCN(C)CCCN(C)c1c(C)c(=S)c1=S.
What is the InChIKey of 3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione?
The InChIKey is KFIPHHOJJJCYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S2/c1-5-13(3)7-6-8-14(4)10-9(2)11(15)12(10)16/h5-8H2,1-4H3.
What are the key properties of 3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione?
3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione has a molecular weight of 256.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 139376697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).