3-(butylamino)-4-(diethylamino)cyclobut-3-ene-1,2-dithione;ethane

C14H26N2S2 — CID 156727832

IUPAC3-(butylamino)-4-(diethylamino)cyclobut-3-ene-1,2-dithione;ethane
SMILESCC.CCCCNc1c(N(CC)CC)c(=S)c1=S
InChIInChI=1S/C12H20N2S2.C2H6/c1-4-7-8-13-9-10(12(16)11(9)15)14(5-2)6-3;1-2/h13H,4-8H2,1-3H3;1-2H3
InChIKeyNJNHWRVPCRWKKZ-UHFFFAOYSA-N
MW286.51 g/mol
LogP5.11
Rot. Bonds7

About 3-(butylamino)-4-(diethylamino)cyclobut-3-ene-1,2-dithione;ethane

3-(butylamino)-4-(diethylamino)cyclobut-3-ene-1,2-dithione;ethane (PubChem CID 156727832) has the molecular formula C14H26N2S2 and a molecular weight of 286.51 g/mol. Its IUPAC name is 3-(butylamino)-4-(diethylamino)cyclobut-3-ene-1,2-dithione;ethane.

Molecular Properties

Compound Name3-(butylamino)-4-(diethylamino)cyclobut-3-ene-1,2-dithione;ethane
PubChem CID156727832
Molecular FormulaC14H26N2S2
Molecular Weight286.51 g/mol
Exact Mass286.15
IUPAC Name3-(butylamino)-4-(diethylamino)cyclobut-3-ene-1,2-dithione;ethane
SMILESCC.CCCCNc1c(N(CC)CC)c(=S)c1=S
InChIInChI=1S/C12H20N2S2.C2H6/c1-4-7-8-13-9-10(12(16)11(9)15)14(5-2)6-3;1-2/h13H,4-8H2,1-3H3;1-2H3
InChIKeyNJNHWRVPCRWKKZ-UHFFFAOYSA-N
XLogP5.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.51
LogP ≤ 55.11
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

2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen
CID 156818344
2-(diethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146179641
3-[butyl(methyl)amino]-4-(diethylamino)cyclobut-3-ene-1,2-dithione
CID 155278397
3-[4-[ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dithione
CID 139376714
2,3-bis(diethylamino)cycloprop-2-ene-1-thione
CID 13329914
3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146475314
3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione
CID 153438719
3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438732
2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 155281364
3-(ethylamino)-4-(4-methylpentylamino)cyclobut-3-ene-1,2-dithione
CID 166696780
3-ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione
CID 139376715
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

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-4-(diethylamino)cyclobut-3-ene-1,2-dithione;ethane?
The IUPAC name of 3-(butylamino)-4-(diethylamino)cyclobut-3-ene-1,2-dithione;ethane (CID 156727832) is 3-(butylamino)-4-(diethylamino)cyclobut-3-ene-1,2-dithione;ethane.
What is the SMILES notation for 3-(butylamino)-4-(diethylamino)cyclobut-3-ene-1,2-dithione;ethane?
The canonical SMILES for 3-(butylamino)-4-(diethylamino)cyclobut-3-ene-1,2-dithione;ethane is CC.CCCCNc1c(N(CC)CC)c(=S)c1=S.
What is the InChIKey of 3-(butylamino)-4-(diethylamino)cyclobut-3-ene-1,2-dithione;ethane?
The InChIKey is NJNHWRVPCRWKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S2.C2H6/c1-4-7-8-13-9-10(12(16)11(9)15)14(5-2)6-3;1-2/h13H,4-8H2,1-3H3;1-2H3.
What are the key properties of 3-(butylamino)-4-(diethylamino)cyclobut-3-ene-1,2-dithione;ethane?
3-(butylamino)-4-(diethylamino)cyclobut-3-ene-1,2-dithione;ethane has a molecular weight of 286.51 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-4-(diethylamino)cyclobut-3-ene-1,2-dithione;ethane is sourced from PubChem (CID 156727832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).