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

C13H22N2OS — CID 146180681

IUPAC3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCC(C)CCCN(C)c1c(N(C)C)c(=S)c1=O
InChIInChI=1S/C13H22N2OS/c1-9(2)7-6-8-15(5)10-11(14(3)4)13(17)12(10)16/h9H,6-8H2,1-5H3
InChIKeyAKBBMJRTLPYSCB-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.59
Rot. Bonds6

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

3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146180681) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID146180681
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCC(C)CCCN(C)c1c(N(C)C)c(=S)c1=O
InChIInChI=1S/C13H22N2OS/c1-9(2)7-6-8-15(5)10-11(14(3)4)13(17)12(10)16/h9H,6-8H2,1-5H3
InChIKeyAKBBMJRTLPYSCB-UHFFFAOYSA-N
XLogP2.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (CID 146180681) is 3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is CC(C)CCCN(C)c1c(N(C)C)c(=S)c1=O.
What is the InChIKey of 3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is AKBBMJRTLPYSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-9(2)7-6-8-15(5)10-11(14(3)4)13(17)12(10)16/h9H,6-8H2,1-5H3.
What are the key properties of 3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 254.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146180681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).