3-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione

C13H22N2S3 — CID 146180076

IUPAC3-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione
SMILESCCN(C)CCCCNc1c(CSC)c(=S)c1=S
InChIInChI=1S/C13H22N2S3/c1-4-15(2)8-6-5-7-14-11-10(9-18-3)12(16)13(11)17/h14H,4-9H2,1-3H3
InChIKeyMFVUVVKWMOIVBZ-UHFFFAOYSA-N
MW302.53 g/mol
LogP4.03
Rot. Bonds9

About 3-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione

3-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione (PubChem CID 146180076) has the molecular formula C13H22N2S3 and a molecular weight of 302.53 g/mol. Its IUPAC name is 3-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione
PubChem CID146180076
Molecular FormulaC13H22N2S3
Molecular Weight302.53 g/mol
Exact Mass302.09
IUPAC Name3-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione
SMILESCCN(C)CCCCNc1c(CSC)c(=S)c1=S
InChIInChI=1S/C13H22N2S3/c1-4-15(2)8-6-5-7-14-11-10(9-18-3)12(16)13(11)17/h14H,4-9H2,1-3H3
InChIKeyMFVUVVKWMOIVBZ-UHFFFAOYSA-N
XLogP4.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
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-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione (CID 146180076) is 3-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione is CCN(C)CCCCNc1c(CSC)c(=S)c1=S.
What is the InChIKey of 3-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione?
The InChIKey is MFVUVVKWMOIVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S3/c1-4-15(2)8-6-5-7-14-11-10(9-18-3)12(16)13(11)17/h14H,4-9H2,1-3H3.
What are the key properties of 3-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione?
3-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione has a molecular weight of 302.53 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 146180076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).