2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one

C12H20N2OS — CID 146179875

IUPAC2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCC(C)CCCCN(C)c1c(N)c(=O)c1=S
InChIInChI=1S/C12H20N2OS/c1-8(2)6-4-5-7-14(3)10-9(13)11(15)12(10)16/h8H,4-7,13H2,1-3H3
InChIKeyVEDRULWCFYZJTA-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.50
Rot. Bonds6

About 2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one

2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146179875) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID146179875
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCC(C)CCCCN(C)c1c(N)c(=O)c1=S
InChIInChI=1S/C12H20N2OS/c1-8(2)6-4-5-7-14(3)10-9(13)11(15)12(10)16/h8H,4-7,13H2,1-3H3
InChIKeyVEDRULWCFYZJTA-UHFFFAOYSA-N
XLogP2.50
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.50
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-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180681
3-[ethyl(methyl)amino]-4-[methyl(5-methylhexyl)amino]cyclobut-3-ene-1,2-dithione
CID 156727893
2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438702
3-[methyl-[4-(methylamino)butyl]amino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
CID 146180671
3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 155278551
3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180017
2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 155281364
2-[4-aminobutyl(methyl)amino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 146475263
ethane;3-[ethyl(methyl)amino]-4-[methyl(3-methylbutyl)amino]cyclobut-3-ene-1,2-dione
CID 155599654
3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 155278363
N,N,20-trimethylhenicosan-1-amine;hydrochloride
CID 173055097
2-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146179806

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (CID 146179875) is 2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is CC(C)CCCCN(C)c1c(N)c(=O)c1=S.
What is the InChIKey of 2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is VEDRULWCFYZJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-8(2)6-4-5-7-14(3)10-9(13)11(15)12(10)16/h8H,4-7,13H2,1-3H3.
What are the key properties of 2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 240.37 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146179875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).