3-[4,4-dimethylpentyl(methyl)amino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dithione

C16H28N2OS2 — CID 166507040

IUPAC3-[4,4-dimethylpentyl(methyl)amino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dithione
SMILESCOCCN(C)c1c(N(C)CCCC(C)(C)C)c(=S)c1=S
InChIInChI=1S/C16H28N2OS2/c1-16(2,3)8-7-9-17(4)12-13(15(21)14(12)20)18(5)10-11-19-6/h7-11H2,1-6H3
InChIKeyZLLHKRKUBOJPDB-UHFFFAOYSA-N
MW328.55 g/mol
LogP4.37
Rot. Bonds8

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

3-[4,4-dimethylpentyl(methyl)amino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dithione (PubChem CID 166507040) has the molecular formula C16H28N2OS2 and a molecular weight of 328.55 g/mol. Its IUPAC name is 3-[4,4-dimethylpentyl(methyl)amino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-[4,4-dimethylpentyl(methyl)amino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dithione
PubChem CID166507040
Molecular FormulaC16H28N2OS2
Molecular Weight328.55 g/mol
Exact Mass328.16
IUPAC Name3-[4,4-dimethylpentyl(methyl)amino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dithione
SMILESCOCCN(C)c1c(N(C)CCCC(C)(C)C)c(=S)c1=S
InChIInChI=1S/C16H28N2OS2/c1-16(2,3)8-7-9-17(4)12-13(15(21)14(12)20)18(5)10-11-19-6/h7-11H2,1-6H3
InChIKeyZLLHKRKUBOJPDB-UHFFFAOYSA-N
XLogP4.37
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.55
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione
CID 146180088
2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 166507041
2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 167267612
2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146180675
2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 166507084
3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180017
2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 139376681
3-[2-(2-aminoethoxy)ethyl-methylamino]-4-tert-butylcyclobut-3-ene-1,2-dithione
CID 146475254
2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179634
3-[butyl(methyl)amino]-4-(diethylamino)cyclobut-3-ene-1,2-dithione
CID 155278397
2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438702
3-tert-butyl-4-[3-[ethyl(methyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dithione
CID 146180683

Frequently Asked Questions

What is the IUPAC name of 3-[4,4-dimethylpentyl(methyl)amino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-[4,4-dimethylpentyl(methyl)amino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dithione (CID 166507040) is 3-[4,4-dimethylpentyl(methyl)amino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-[4,4-dimethylpentyl(methyl)amino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-[4,4-dimethylpentyl(methyl)amino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dithione is COCCN(C)c1c(N(C)CCCC(C)(C)C)c(=S)c1=S.
What is the InChIKey of 3-[4,4-dimethylpentyl(methyl)amino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dithione?
The InChIKey is ZLLHKRKUBOJPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS2/c1-16(2,3)8-7-9-17(4)12-13(15(21)14(12)20)18(5)10-11-19-6/h7-11H2,1-6H3.
What are the key properties of 3-[4,4-dimethylpentyl(methyl)amino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dithione?
3-[4,4-dimethylpentyl(methyl)amino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dithione has a molecular weight of 328.55 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-dimethylpentyl(methyl)amino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 166507040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).