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

C12H21N3S2 — CID 139377008

IUPAC3-[4-(dimethylamino)butylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione
SMILESCCNc1c(NCCCCN(C)C)c(=S)c1=S
InChIInChI=1S/C12H21N3S2/c1-4-13-9-10(12(17)11(9)16)14-7-5-6-8-15(2)3/h13-14H,4-8H2,1-3H3
InChIKeyNJSCIBISNTXKHL-UHFFFAOYSA-N
MW271.45 g/mol
LogP3.21
Rot. Bonds8

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

3-[4-(dimethylamino)butylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione (PubChem CID 139377008) has the molecular formula C12H21N3S2 and a molecular weight of 271.45 g/mol. Its IUPAC name is 3-[4-(dimethylamino)butylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione.

Molecular Properties

Compound Name3-[4-(dimethylamino)butylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione
PubChem CID139377008
Molecular FormulaC12H21N3S2
Molecular Weight271.45 g/mol
Exact Mass271.12
IUPAC Name3-[4-(dimethylamino)butylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione
SMILESCCNc1c(NCCCCN(C)C)c(=S)c1=S
InChIInChI=1S/C12H21N3S2/c1-4-13-9-10(12(17)11(9)16)14-7-5-6-8-15(2)3/h13-14H,4-8H2,1-3H3
InChIKeyNJSCIBISNTXKHL-UHFFFAOYSA-N
XLogP3.21
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(dimethylamino)butylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione?
The IUPAC name of 3-[4-(dimethylamino)butylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione (CID 139377008) is 3-[4-(dimethylamino)butylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione.
What is the SMILES notation for 3-[4-(dimethylamino)butylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione?
The canonical SMILES for 3-[4-(dimethylamino)butylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione is CCNc1c(NCCCCN(C)C)c(=S)c1=S.
What is the InChIKey of 3-[4-(dimethylamino)butylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione?
The InChIKey is NJSCIBISNTXKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S2/c1-4-13-9-10(12(17)11(9)16)14-7-5-6-8-15(2)3/h13-14H,4-8H2,1-3H3.
What are the key properties of 3-[4-(dimethylamino)butylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione?
3-[4-(dimethylamino)butylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione has a molecular weight of 271.45 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)butylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dithione is sourced from PubChem (CID 139377008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).