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

C11H18N2OS — CID 153333397

IUPAC2-methyl-3-[3-(propylamino)propylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCNCCCNc1c(C)c(=O)c1=S
InChIInChI=1S/C11H18N2OS/c1-3-5-12-6-4-7-13-9-8(2)10(14)11(9)15/h12-13H,3-7H2,1-2H3
InChIKeyIYVQZTDUJGKOSI-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.76
Rot. Bonds7

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

2-methyl-3-[3-(propylamino)propylamino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 153333397) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-methyl-3-[3-(propylamino)propylamino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-methyl-3-[3-(propylamino)propylamino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID153333397
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-methyl-3-[3-(propylamino)propylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCNCCCNc1c(C)c(=O)c1=S
InChIInChI=1S/C11H18N2OS/c1-3-5-12-6-4-7-13-9-8(2)10(14)11(9)15/h12-13H,3-7H2,1-2H3
InChIKeyIYVQZTDUJGKOSI-UHFFFAOYSA-N
XLogP1.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.76
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 2-methyl-3-[3-(propylamino)propylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-methyl-3-[3-(propylamino)propylamino]-4-sulfanylidenecyclobut-2-en-1-one (CID 153333397) is 2-methyl-3-[3-(propylamino)propylamino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-methyl-3-[3-(propylamino)propylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-methyl-3-[3-(propylamino)propylamino]-4-sulfanylidenecyclobut-2-en-1-one is CCCNCCCNc1c(C)c(=O)c1=S.
What is the InChIKey of 2-methyl-3-[3-(propylamino)propylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is IYVQZTDUJGKOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-3-5-12-6-4-7-13-9-8(2)10(14)11(9)15/h12-13H,3-7H2,1-2H3.
What are the key properties of 2-methyl-3-[3-(propylamino)propylamino]-4-sulfanylidenecyclobut-2-en-1-one?
2-methyl-3-[3-(propylamino)propylamino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 226.34 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(propylamino)propylamino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 153333397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).