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

C16H28N2S2 — CID 153438719

IUPAC3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione
SMILESCCCN(C)CCCCNc1c(C(C)(C)C)c(=S)c1=S
InChIInChI=1S/C16H28N2S2/c1-6-10-18(5)11-8-7-9-17-13-12(16(2,3)4)14(19)15(13)20/h17H,6-11H2,1-5H3
InChIKeyXAMPACUSWVCRLC-UHFFFAOYSA-N
MW312.55 g/mol
LogP4.85
Rot. Bonds8

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

3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione (PubChem CID 153438719) has the molecular formula C16H28N2S2 and a molecular weight of 312.55 g/mol. Its IUPAC name is 3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione
PubChem CID153438719
Molecular FormulaC16H28N2S2
Molecular Weight312.55 g/mol
Exact Mass312.17
IUPAC Name3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione
SMILESCCCN(C)CCCCNc1c(C(C)(C)C)c(=S)c1=S
InChIInChI=1S/C16H28N2S2/c1-6-10-18(5)11-8-7-9-17-13-12(16(2,3)4)14(19)15(13)20/h17H,6-11H2,1-5H3
InChIKeyXAMPACUSWVCRLC-UHFFFAOYSA-N
XLogP4.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.55
LogP ≤ 54.85
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-(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
2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438731
3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 153438716
3-tert-butyl-4-[4-(diethylamino)butylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-(dimethylamino)butylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-[ethyl(methyl)amino]butylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-[ethyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[methyl-[4-(methylamino)butyl]amino]cyclobut-3-ene-1,2-dithione;3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione
CID 167673286
3-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione
CID 156818351
3-tert-butyl-4-[2-[methyl(propyl)amino]ethylamino]cyclobut-3-ene-1,2-dione
CID 146180039
3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one
CID 146179925
3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180607
3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438732
3-tert-butyl-2-[methyl-[3-[methyl(propyl)amino]propyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179664
3-tert-butyl-4-[3-[ethyl(methyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 146179851
3-[4-[ethyl(methyl)amino]butylamino]-4-(methylsulfanylmethyl)cyclobut-3-ene-1,2-dithione
CID 146180076

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione (CID 153438719) is 3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione is CCCN(C)CCCCNc1c(C(C)(C)C)c(=S)c1=S.
What is the InChIKey of 3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione?
The InChIKey is XAMPACUSWVCRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S2/c1-6-10-18(5)11-8-7-9-17-13-12(16(2,3)4)14(19)15(13)20/h17H,6-11H2,1-5H3.
What are the key properties of 3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione?
3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione has a molecular weight of 312.55 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 153438719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).