3-[3-(methylamino)propylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one

C11H18N2OS — CID 146179662

IUPAC3-[3-(methylamino)propylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCNCCCNc1c(C(C)C)c(=O)c1=S
InChIInChI=1S/C11H18N2OS/c1-7(2)8-9(11(15)10(8)14)13-6-4-5-12-3/h7,12-13H,4-6H2,1-3H3
InChIKeyWOBJPIQBBCENKZ-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.80
Rot. Bonds6

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

3-[3-(methylamino)propylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146179662) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-[3-(methylamino)propylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[3-(methylamino)propylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID146179662
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name3-[3-(methylamino)propylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCNCCCNc1c(C(C)C)c(=O)c1=S
InChIInChI=1S/C11H18N2OS/c1-7(2)8-9(11(15)10(8)14)13-6-4-5-12-3/h7,12-13H,4-6H2,1-3H3
InChIKeyWOBJPIQBBCENKZ-UHFFFAOYSA-N
XLogP1.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.80
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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Related Compounds

2-(5,5-Dimethylhexylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 139376671
3-[4-[Ethyl(methyl)amino]butylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 139376755
3-Methyl-2-[3-[methyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 139376758
3-[3-(Diethylamino)propylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 139376772
3-(4-Aminobutylamino)-2-ethyl-4-sulfanylidenecyclobut-2-en-1-one
CID 139376773
3-[3-(Dimethylamino)propylamino]-2-ethyl-4-sulfanylidenecyclobut-2-en-1-one
CID 139376776
3-[3-(Dipropylamino)propylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 139376778
2-[3-[Ethyl(propyl)amino]propylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 139376779
3-[4-Aminobutyl(methyl)amino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 139376781
2-[4-[Ethyl(methyl)amino]butylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 139376782
3-Methyl-2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 139376783
3-Methyl-2-[4-(methylamino)butylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 139376790

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)propylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-[3-(methylamino)propylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one (CID 146179662) is 3-[3-(methylamino)propylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-[3-(methylamino)propylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-[3-(methylamino)propylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one is CNCCCNc1c(C(C)C)c(=O)c1=S.
What is the InChIKey of 3-[3-(methylamino)propylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is WOBJPIQBBCENKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-7(2)8-9(11(15)10(8)14)13-6-4-5-12-3/h7,12-13H,4-6H2,1-3H3.
What are the key properties of 3-[3-(methylamino)propylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
3-[3-(methylamino)propylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 226.34 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)propylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146179662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).