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

C13H22N2OS — CID 146180671

IUPAC3-[methyl-[4-(methylamino)butyl]amino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCNCCCCN(C)c1c(C(C)C)c(=O)c1=S
InChIInChI=1S/C13H22N2OS/c1-9(2)10-11(13(17)12(10)16)15(4)8-6-5-7-14-3/h9,14H,5-8H2,1-4H3
InChIKeyYRGWWGZGSPYEIA-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.21
Rot. Bonds7

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

3-[methyl-[4-(methylamino)butyl]amino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146180671) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-[methyl-[4-(methylamino)butyl]amino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[methyl-[4-(methylamino)butyl]amino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID146180671
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name3-[methyl-[4-(methylamino)butyl]amino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCNCCCCN(C)c1c(C(C)C)c(=O)c1=S
InChIInChI=1S/C13H22N2OS/c1-9(2)10-11(13(17)12(10)16)15(4)8-6-5-7-14-3/h9,14H,5-8H2,1-4H3
InChIKeyYRGWWGZGSPYEIA-UHFFFAOYSA-N
XLogP2.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
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

3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
CID 167267503
2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 155719727
2-methyl-3-[methyl-[2-(methylamino)ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 139376934
2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179875
3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180681
3-[4-[ethyl(methyl)amino]butyl-methylamino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 146179863
3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 155278551
2-[4-aminobutyl(methyl)amino]-3-tert-butyl-4-sulfanylidenecyclobut-2-en-1-one;2-(3-aminopropylamino)-3-tert-butyl-4-sulfanylidenecyclobut-2-en-1-one;bis(3-tert-butyl-2-[4-(methylamino)butylamino]-4-sulfanylidenecyclobut-2-en-1-one)
CID 167650315
3-[ethyl(methyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 58557785
N,N',N'-trimethylheptane-1,7-diamine
CID 20647758
2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 155281364
N,N'-dimethyl-N'-propan-2-ylbutane-1,4-diamine
CID 57031301

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[4-(methylamino)butyl]amino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-[methyl-[4-(methylamino)butyl]amino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one (CID 146180671) is 3-[methyl-[4-(methylamino)butyl]amino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-[methyl-[4-(methylamino)butyl]amino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-[methyl-[4-(methylamino)butyl]amino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one is CNCCCCN(C)c1c(C(C)C)c(=O)c1=S.
What is the InChIKey of 3-[methyl-[4-(methylamino)butyl]amino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is YRGWWGZGSPYEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-9(2)10-11(13(17)12(10)16)15(4)8-6-5-7-14-3/h9,14H,5-8H2,1-4H3.
What are the key properties of 3-[methyl-[4-(methylamino)butyl]amino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
3-[methyl-[4-(methylamino)butyl]amino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 254.40 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[4-(methylamino)butyl]amino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146180671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).