3-(4-aminobutylamino)-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione

C10H16N2S3 — CID 167268188

IUPAC3-(4-aminobutylamino)-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione
SMILESCSCc1c(NCCCCN)c(=S)c1=S
InChIInChI=1S/C10H16N2S3/c1-15-6-7-8(10(14)9(7)13)12-5-3-2-4-11/h12H,2-6,11H2,1H3
InChIKeyDEOMSNYNZTUEHD-UHFFFAOYSA-N
MW260.45 g/mol
LogP3.03
Rot. Bonds7

About 3-(4-aminobutylamino)-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione

3-(4-aminobutylamino)-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione (PubChem CID 167268188) has the molecular formula C10H16N2S3 and a molecular weight of 260.45 g/mol. Its IUPAC name is 3-(4-aminobutylamino)-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-(4-aminobutylamino)-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione
PubChem CID167268188
Molecular FormulaC10H16N2S3
Molecular Weight260.45 g/mol
Exact Mass260.05
IUPAC Name3-(4-aminobutylamino)-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione
SMILESCSCc1c(NCCCCN)c(=S)c1=S
InChIInChI=1S/C10H16N2S3/c1-15-6-7-8(10(14)9(7)13)12-5-3-2-4-11/h12H,2-6,11H2,1H3
InChIKeyDEOMSNYNZTUEHD-UHFFFAOYSA-N
XLogP3.03
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-aminobutylamino)-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-(4-aminobutylamino)-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione (CID 167268188) is 3-(4-aminobutylamino)-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-(4-aminobutylamino)-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-(4-aminobutylamino)-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione is CSCc1c(NCCCCN)c(=S)c1=S.
What is the InChIKey of 3-(4-aminobutylamino)-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione?
The InChIKey is DEOMSNYNZTUEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S3/c1-15-6-7-8(10(14)9(7)13)12-5-3-2-4-11/h12H,2-6,11H2,1H3.
What are the key properties of 3-(4-aminobutylamino)-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione?
3-(4-aminobutylamino)-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione has a molecular weight of 260.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutylamino)-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 167268188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).