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

C13H22N2OS — CID 139376775

IUPAC2-[3-(diethylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCN(CC)CCCN(C)c1c(C)c(=S)c1=O
InChIInChI=1S/C13H22N2OS/c1-5-15(6-2)9-7-8-14(4)11-10(3)13(17)12(11)16/h5-9H2,1-4H3
InChIKeyHEPJYNFKJDTZQJ-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.13
Rot. Bonds7

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

2-[3-(diethylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 139376775) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-[3-(diethylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[3-(diethylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID139376775
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-[3-(diethylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCN(CC)CCCN(C)c1c(C)c(=S)c1=O
InChIInChI=1S/C13H22N2OS/c1-5-15(6-2)9-7-8-14(4)11-10(3)13(17)12(11)16/h5-9H2,1-4H3
InChIKeyHEPJYNFKJDTZQJ-UHFFFAOYSA-N
XLogP2.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.13
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-[3-(diethylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-[3-(diethylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one (CID 139376775) is 2-[3-(diethylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-[3-(diethylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-[3-(diethylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one is CCN(CC)CCCN(C)c1c(C)c(=S)c1=O.
What is the InChIKey of 2-[3-(diethylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is HEPJYNFKJDTZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-5-15(6-2)9-7-8-14(4)11-10(3)13(17)12(11)16/h5-9H2,1-4H3.
What are the key properties of 2-[3-(diethylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one?
2-[3-(diethylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 254.40 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 139376775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).