3-(2-aminoethylamino)-4-tert-butylcyclobut-3-ene-1,2-dithione

C10H16N2S2 — CID 139376696

IUPAC3-(2-aminoethylamino)-4-tert-butylcyclobut-3-ene-1,2-dithione
SMILESCC(C)(C)c1c(NCCN)c(=S)c1=S
InChIInChI=1S/C10H16N2S2/c1-10(2,3)6-7(12-5-4-11)9(14)8(6)13/h12H,4-5,11H2,1-3H3
InChIKeyCMEFEYNEJJXJPX-UHFFFAOYSA-N
MW228.39 g/mol
LogP2.69
Rot. Bonds3

About 3-(2-aminoethylamino)-4-tert-butylcyclobut-3-ene-1,2-dithione

3-(2-aminoethylamino)-4-tert-butylcyclobut-3-ene-1,2-dithione (PubChem CID 139376696) has the molecular formula C10H16N2S2 and a molecular weight of 228.39 g/mol. Its IUPAC name is 3-(2-aminoethylamino)-4-tert-butylcyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-(2-aminoethylamino)-4-tert-butylcyclobut-3-ene-1,2-dithione
PubChem CID139376696
Molecular FormulaC10H16N2S2
Molecular Weight228.39 g/mol
Exact Mass228.08
IUPAC Name3-(2-aminoethylamino)-4-tert-butylcyclobut-3-ene-1,2-dithione
SMILESCC(C)(C)c1c(NCCN)c(=S)c1=S
InChIInChI=1S/C10H16N2S2/c1-10(2,3)6-7(12-5-4-11)9(14)8(6)13/h12H,4-5,11H2,1-3H3
InChIKeyCMEFEYNEJJXJPX-UHFFFAOYSA-N
XLogP2.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
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-(2-aminoethylamino)-4-tert-butylcyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-(2-aminoethylamino)-4-tert-butylcyclobut-3-ene-1,2-dithione (CID 139376696) is 3-(2-aminoethylamino)-4-tert-butylcyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-(2-aminoethylamino)-4-tert-butylcyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-(2-aminoethylamino)-4-tert-butylcyclobut-3-ene-1,2-dithione is CC(C)(C)c1c(NCCN)c(=S)c1=S.
What is the InChIKey of 3-(2-aminoethylamino)-4-tert-butylcyclobut-3-ene-1,2-dithione?
The InChIKey is CMEFEYNEJJXJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S2/c1-10(2,3)6-7(12-5-4-11)9(14)8(6)13/h12H,4-5,11H2,1-3H3.
What are the key properties of 3-(2-aminoethylamino)-4-tert-butylcyclobut-3-ene-1,2-dithione?
3-(2-aminoethylamino)-4-tert-butylcyclobut-3-ene-1,2-dithione has a molecular weight of 228.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylamino)-4-tert-butylcyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 139376696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).