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

C12H20N2S2 — CID 156818351

IUPAC3-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione
SMILESCCCN(C)CCCCNc1cc(=S)c1=S
InChIInChI=1S/C12H20N2S2/c1-3-7-14(2)8-5-4-6-13-10-9-11(15)12(10)16/h9,13H,3-8H2,1-2H3
InChIKeyBKNHUSRFPLUVEE-UHFFFAOYSA-N
MW256.44 g/mol
LogP3.56
Rot. Bonds8

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

3-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione (PubChem CID 156818351) has the molecular formula C12H20N2S2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 3-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione
PubChem CID156818351
Molecular FormulaC12H20N2S2
Molecular Weight256.44 g/mol
Exact Mass256.11
IUPAC Name3-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione
SMILESCCCN(C)CCCCNc1cc(=S)c1=S
InChIInChI=1S/C12H20N2S2/c1-3-7-14(2)8-5-4-6-13-10-9-11(15)12(10)16/h9,13H,3-8H2,1-2H3
InChIKeyBKNHUSRFPLUVEE-UHFFFAOYSA-N
XLogP3.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione
CID 153438719
2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 155599648
3-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione
CID 155599564
2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 155719922
potassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione
CID 155719999
3-[2-[methyl(propyl)amino]ethylamino]cyclobut-3-ene-1,2-dione
CID 156818276
3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180607
2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438731
N-methyl-N-propyldecan-1-amine
CID 13122225
N,N,N'-trimethyl-N'-[3-[methyl(propyl)amino]propyl]propane-1,3-diamine
CID 20621536
3-tert-butyl-4-[4-(diethylamino)butyl-methylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-(dimethylamino)butyl-methylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-(dipropylamino)butylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-[ethyl(methyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-[ethyl(propyl)amino]butyl-methylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[methyl-[4-[methyl(propyl)amino]butyl]amino]cyclobut-3-ene-1,2-dithione
CID 167665978
3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 153438716

Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione (CID 156818351) is 3-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione is CCCN(C)CCCCNc1cc(=S)c1=S.
What is the InChIKey of 3-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione?
The InChIKey is BKNHUSRFPLUVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S2/c1-3-7-14(2)8-5-4-6-13-10-9-11(15)12(10)16/h9,13H,3-8H2,1-2H3.
What are the key properties of 3-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione?
3-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione has a molecular weight of 256.44 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 156818351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).