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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Related Compounds

3-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione
CID 146180076
3-ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione
CID 139376715
N'-(4-tert-butyl-2,6-dimethylphenyl)butane-1,4-diamine
CID 115201007
N'-(3-methylsulfanylpropyl)butane-1,4-diamine
CID 60895256
5-(3-aminopropylamino)-4,6-dimethyl-1H-pyrimidine-2-thione
CID 117212570
N'-(2,4,6-trimethylpyrimidin-5-yl)propane-1,3-diamine
CID 117212541
1-(4-aminobutylamino)-1-[(2-methylpropan-2-yl)oxy]ethanol
CID 166786104
hexane-1,6-diamine;methanamine
CID 174275715
N'-(1-methyltetrazol-5-yl)butane-1,4-diamine
CID 63152546
3-[2-(2-aminoethoxy)ethylamino]-4-methylcyclobut-3-ene-1,2-dithione
CID 146475260
3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146475314
2-[4-aminobutyl(methyl)amino]-3-tert-butyl-4-sulfanylidenecyclobut-2-en-1-one;2-(3-aminopropylamino)-3-tert-butyl-4-sulfanylidenecyclobut-2-en-1-one;bis(3-tert-butyl-2-[4-(methylamino)butylamino]-4-sulfanylidenecyclobut-2-en-1-one)
CID 167650315

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).