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

C13H22N2OS — CID 155281018

IUPAC3-[4-(diethylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCN(CC)CCCCNc1c(C)c(=O)c1=S
InChIInChI=1S/C13H22N2OS/c1-4-15(5-2)9-7-6-8-14-11-10(3)12(16)13(11)17/h14H,4-9H2,1-3H3
InChIKeyTYKRIWINXNGDSZ-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.49
Rot. Bonds8

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

3-[4-(diethylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 155281018) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-[4-(diethylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[4-(diethylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID155281018
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name3-[4-(diethylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCN(CC)CCCCNc1c(C)c(=O)c1=S
InChIInChI=1S/C13H22N2OS/c1-4-15(5-2)9-7-6-8-14-11-10(3)12(16)13(11)17/h14H,4-9H2,1-3H3
InChIKeyTYKRIWINXNGDSZ-UHFFFAOYSA-N
XLogP2.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.49
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 3-[4-(diethylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-[4-(diethylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one (CID 155281018) is 3-[4-(diethylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-[4-(diethylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-[4-(diethylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one is CCN(CC)CCCCNc1c(C)c(=O)c1=S.
What is the InChIKey of 3-[4-(diethylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is TYKRIWINXNGDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-4-15(5-2)9-7-6-8-14-11-10(3)12(16)13(11)17/h14H,4-9H2,1-3H3.
What are the key properties of 3-[4-(diethylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one?
3-[4-(diethylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 254.40 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 155281018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).