3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one

C16H28N2OS — CID 167267503

IUPAC3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(CC)CCCN(C)c1c(C(C)C)c(=O)c1=S
InChIInChI=1S/C16H28N2OS/c1-6-9-18(7-2)11-8-10-17(5)14-13(12(3)4)15(19)16(14)20/h12H,6-11H2,1-5H3
InChIKeyKGNOGVPMEYGQRV-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.33
Rot. Bonds9

About 3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one

3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 167267503) has the molecular formula C16H28N2OS and a molecular weight of 296.48 g/mol. Its IUPAC name is 3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID167267503
Molecular FormulaC16H28N2OS
Molecular Weight296.48 g/mol
Exact Mass296.19
IUPAC Name3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCN(CC)CCCN(C)c1c(C(C)C)c(=O)c1=S
InChIInChI=1S/C16H28N2OS/c1-6-9-18(7-2)11-8-10-17(5)14-13(12(3)4)15(19)16(14)20/h12H,6-11H2,1-5H3
InChIKeyKGNOGVPMEYGQRV-UHFFFAOYSA-N
XLogP3.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl-[4-(methylamino)butyl]amino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
CID 146180671
3-[2-[ethyl(propyl)amino]ethyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 139376937
2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane
CID 156727871
3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 146180046
3-[4-[ethyl(methyl)amino]butyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 146179863
3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 155278363
2-tert-butyl-3-[3-[ethyl(methyl)amino]propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one;ethane
CID 155719744
3-[ethyl(methyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 58557785
2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 166507084
3-[methyl-[2-[2-[methyl(propyl)amino]ethoxy]ethyl]amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 146179860
3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180681
3-[3-(dimethylamino)propyl-methylamino]-2-ethenyl-4-sulfanylidenecyclobut-2-en-1-one
CID 155281019

Frequently Asked Questions

What is the IUPAC name of 3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one (CID 167267503) is 3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one is CCCN(CC)CCCN(C)c1c(C(C)C)c(=O)c1=S.
What is the InChIKey of 3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is KGNOGVPMEYGQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS/c1-6-9-18(7-2)11-8-10-17(5)14-13(12(3)4)15(19)16(14)20/h12H,6-11H2,1-5H3.
What are the key properties of 3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 296.48 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 167267503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).