3-(butylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dithione

C10H16N2S2 — CID 139376944

IUPAC3-(butylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dithione
SMILESCCCCNc1c(NCC)c(=S)c1=S
InChIInChI=1S/C10H16N2S2/c1-3-5-6-12-8-7(11-4-2)9(13)10(8)14/h11-12H,3-6H2,1-2H3
InChIKeyUECRWPRXOVOZLF-UHFFFAOYSA-N
MW228.39 g/mol
LogP3.66
Rot. Bonds6

About 3-(butylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dithione

3-(butylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dithione (PubChem CID 139376944) has the molecular formula C10H16N2S2 and a molecular weight of 228.39 g/mol. Its IUPAC name is 3-(butylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-(butylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dithione
PubChem CID139376944
Molecular FormulaC10H16N2S2
Molecular Weight228.39 g/mol
Exact Mass228.08
IUPAC Name3-(butylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dithione
SMILESCCCCNc1c(NCC)c(=S)c1=S
InChIInChI=1S/C10H16N2S2/c1-3-5-6-12-8-7(11-4-2)9(13)10(8)14/h11-12H,3-6H2,1-2H3
InChIKeyUECRWPRXOVOZLF-UHFFFAOYSA-N
XLogP3.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.39
LogP ≤ 53.66
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-(butylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dithione (CID 139376944) is 3-(butylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-(butylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-(butylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dithione is CCCCNc1c(NCC)c(=S)c1=S.
What is the InChIKey of 3-(butylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dithione?
The InChIKey is UECRWPRXOVOZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S2/c1-3-5-6-12-8-7(11-4-2)9(13)10(8)14/h11-12H,3-6H2,1-2H3.
What are the key properties of 3-(butylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dithione?
3-(butylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dithione has a molecular weight of 228.39 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 139376944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).