2-(5,5-dimethylhexylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one

C13H22N2OS — CID 139376671

IUPAC2-(5,5-dimethylhexylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCNc1c(NCCCCC(C)(C)C)c(=O)c1=S
InChIInChI=1S/C13H22N2OS/c1-13(2,3)7-5-6-8-15-9-10(14-4)12(17)11(9)16/h14-15H,5-8H2,1-4H3
InChIKeyMRPNOPHMLKRBLB-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.32
Rot. Bonds6

About 2-(5,5-dimethylhexylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one

2-(5,5-dimethylhexylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 139376671) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-(5,5-dimethylhexylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-(5,5-dimethylhexylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID139376671
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-(5,5-dimethylhexylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCNc1c(NCCCCC(C)(C)C)c(=O)c1=S
InChIInChI=1S/C13H22N2OS/c1-13(2,3)7-5-6-8-15-9-10(14-4)12(17)11(9)16/h14-15H,5-8H2,1-4H3
InChIKeyMRPNOPHMLKRBLB-UHFFFAOYSA-N
XLogP3.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethylhexylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-(5,5-dimethylhexylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one (CID 139376671) is 2-(5,5-dimethylhexylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-(5,5-dimethylhexylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-(5,5-dimethylhexylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one is CNc1c(NCCCCC(C)(C)C)c(=O)c1=S.
What is the InChIKey of 2-(5,5-dimethylhexylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is MRPNOPHMLKRBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-13(2,3)7-5-6-8-15-9-10(14-4)12(17)11(9)16/h14-15H,5-8H2,1-4H3.
What are the key properties of 2-(5,5-dimethylhexylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one?
2-(5,5-dimethylhexylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 254.40 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylhexylamino)-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 139376671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).