2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane

C20H40N2OS — CID 156727871

IUPAC2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane
SMILESCC.CCC.CCCN(CCC)CCCN(C)c1c(C)c(=S)c1=O
InChIInChI=1S/C15H26N2OS.C3H8.C2H6/c1-5-8-17(9-6-2)11-7-10-16(4)13-12(3)15(19)14(13)18;1-3-2;1-2/h5-11H2,1-4H3;3H2,1-2H3;1-2H3
InChIKeyVMBLNABJVSZLSP-UHFFFAOYSA-N
MW356.62 g/mol
LogP5.35
Rot. Bonds9

About 2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane

2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane (PubChem CID 156727871) has the molecular formula C20H40N2OS and a molecular weight of 356.62 g/mol. Its IUPAC name is 2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane.

Molecular Properties

Compound Name2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane
PubChem CID156727871
Molecular FormulaC20H40N2OS
Molecular Weight356.62 g/mol
Exact Mass356.29
IUPAC Name2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane
SMILESCC.CCC.CCCN(CCC)CCCN(C)c1c(C)c(=S)c1=O
InChIInChI=1S/C15H26N2OS.C3H8.C2H6/c1-5-8-17(9-6-2)11-7-10-16(4)13-12(3)15(19)14(13)18;1-3-2;1-2/h5-11H2,1-4H3;3H2,1-2H3;1-2H3
InChIKeyVMBLNABJVSZLSP-UHFFFAOYSA-N
XLogP5.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.62
LogP ≤ 55.35
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

2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 146475263
2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 166507084
3-[2-[ethyl(propyl)amino]ethyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 139376937
3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
CID 167267503
3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 155278363
3-tert-butyl-2-[methyl-[3-[methyl(propyl)amino]propyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179664
3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 155278551
3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 146180046
N,N-dimethyl-N',N'-dipropylpropane-1,3-diamine
CID 89150859
3-tert-butyl-2-[methyl-[4-[methyl(propyl)amino]butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180607
3-[3-(dipropylamino)propyl-methylamino]-4-hydroxy-2-methylcyclobut-2-en-1-one
CID 155278229
3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 139376794

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane?
The IUPAC name of 2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane (CID 156727871) is 2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane.
What is the SMILES notation for 2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane?
The canonical SMILES for 2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane is CC.CCC.CCCN(CCC)CCCN(C)c1c(C)c(=S)c1=O.
What is the InChIKey of 2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane?
The InChIKey is VMBLNABJVSZLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2OS.C3H8.C2H6/c1-5-8-17(9-6-2)11-7-10-16(4)13-12(3)15(19)14(13)18;1-3-2;1-2/h5-11H2,1-4H3;3H2,1-2H3;1-2H3.
What are the key properties of 2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane?
2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane has a molecular weight of 356.62 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane is sourced from PubChem (CID 156727871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).