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

C11H18N2OS — CID 155719922

IUPAC2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(C)CCN(C)c1cc(=S)c1=O
InChIInChI=1S/C11H18N2OS/c1-4-5-12(2)6-7-13(3)9-8-10(15)11(9)14/h8H,4-7H2,1-3H3
InChIKeyLWGHPKZKJSTFBE-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.43
Rot. Bonds6

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

2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 155719922) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID155719922
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(C)CCN(C)c1cc(=S)c1=O
InChIInChI=1S/C11H18N2OS/c1-4-5-12(2)6-7-13(3)9-8-10(15)11(9)14/h8H,4-7H2,1-3H3
InChIKeyLWGHPKZKJSTFBE-UHFFFAOYSA-N
XLogP1.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one (CID 155719922) is 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one is CCCN(C)CCN(C)c1cc(=S)c1=O.
What is the InChIKey of 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is LWGHPKZKJSTFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-4-5-12(2)6-7-13(3)9-8-10(15)11(9)14/h8H,4-7H2,1-3H3.
What are the key properties of 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 226.34 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 155719922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).