2-[4-[ethyl(methyl)amino]butylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one

C12H20N2OS — CID 139376782

IUPAC2-[4-[ethyl(methyl)amino]butylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCN(C)CCCCNc1c(C)c(=S)c1=O
InChIInChI=1S/C12H20N2OS/c1-4-14(3)8-6-5-7-13-10-9(2)12(16)11(10)15/h13H,4-8H2,1-3H3
InChIKeyKGVQCEXXJURRQT-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.10
Rot. Bonds7

About 2-[4-[ethyl(methyl)amino]butylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one

2-[4-[ethyl(methyl)amino]butylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 139376782) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-[4-[ethyl(methyl)amino]butylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[4-[ethyl(methyl)amino]butylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID139376782
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name2-[4-[ethyl(methyl)amino]butylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCN(C)CCCCNc1c(C)c(=S)c1=O
InChIInChI=1S/C12H20N2OS/c1-4-14(3)8-6-5-7-13-10-9(2)12(16)11(10)15/h13H,4-8H2,1-3H3
InChIKeyKGVQCEXXJURRQT-UHFFFAOYSA-N
XLogP2.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl(methyl)amino]butylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-[4-[ethyl(methyl)amino]butylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one (CID 139376782) is 2-[4-[ethyl(methyl)amino]butylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-[4-[ethyl(methyl)amino]butylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-[4-[ethyl(methyl)amino]butylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one is CCN(C)CCCCNc1c(C)c(=S)c1=O.
What is the InChIKey of 2-[4-[ethyl(methyl)amino]butylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is KGVQCEXXJURRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-4-14(3)8-6-5-7-13-10-9(2)12(16)11(10)15/h13H,4-8H2,1-3H3.
What are the key properties of 2-[4-[ethyl(methyl)amino]butylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one?
2-[4-[ethyl(methyl)amino]butylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 240.37 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl(methyl)amino]butylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 139376782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).