2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one

C10H16N2OS — CID 146475263

IUPAC2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCc1c(N(C)CCCCN)c(=O)c1=S
InChIInChI=1S/C10H16N2OS/c1-7-8(9(13)10(7)14)12(2)6-4-3-5-11/h3-6,11H2,1-2H3
InChIKeyQTIQHDNDALRDGR-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.14
Rot. Bonds5

About 2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one

2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146475263) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID146475263
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCc1c(N(C)CCCCN)c(=O)c1=S
InChIInChI=1S/C10H16N2OS/c1-7-8(9(13)10(7)14)12(2)6-4-3-5-11/h3-6,11H2,1-2H3
InChIKeyQTIQHDNDALRDGR-UHFFFAOYSA-N
XLogP1.14
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.14
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-[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-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180017
N'-(2,6-dimethylphenyl)-N'-methylbutane-1,4-diamine
CID 94255608
N',N'-dimethylicosane-1,20-diamine
CID 54351766
N',N'-dimethylheptane-1,7-diamine
CID 3822076
N',N'-dimethylpentane-1,5-diamine
CID 3465925
3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 155278363
3-[2-(2-aminoethoxy)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dione
CID 155278234
2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179875
3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 139376794
3-tert-butyl-2-[4-[ethyl(methyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438655

Frequently Asked Questions

What is the IUPAC name of 2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one (CID 146475263) is 2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one is Cc1c(N(C)CCCCN)c(=O)c1=S.
What is the InChIKey of 2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is QTIQHDNDALRDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-7-8(9(13)10(7)14)12(2)6-4-3-5-11/h3-6,11H2,1-2H3.
What are the key properties of 2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one?
2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 212.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146475263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).