2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one

C16H28N2OS — CID 167267612

IUPAC2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCN(CCCC(C)(C)C)c1c(NC(C)(C)C)c(=O)c1=S
InChIInChI=1S/C16H28N2OS/c1-15(2,3)9-8-10-18(7)12-11(13(19)14(12)20)17-16(4,5)6/h17H,8-10H2,1-7H3
InChIKeyHPFBNCBFLVIORQ-UHFFFAOYSA-N
MW296.48 g/mol
LogP4.12
Rot. Bonds5

About 2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one

2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 167267612) has the molecular formula C16H28N2OS and a molecular weight of 296.48 g/mol. Its IUPAC name is 2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID167267612
Molecular FormulaC16H28N2OS
Molecular Weight296.48 g/mol
Exact Mass296.19
IUPAC Name2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCN(CCCC(C)(C)C)c1c(NC(C)(C)C)c(=O)c1=S
InChIInChI=1S/C16H28N2OS/c1-15(2,3)9-8-10-18(7)12-11(13(19)14(12)20)17-16(4,5)6/h17H,8-10H2,1-7H3
InChIKeyHPFBNCBFLVIORQ-UHFFFAOYSA-N
XLogP4.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
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 2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one (CID 167267612) is 2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is CN(CCCC(C)(C)C)c1c(NC(C)(C)C)c(=O)c1=S.
What is the InChIKey of 2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is HPFBNCBFLVIORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS/c1-15(2,3)9-8-10-18(7)12-11(13(19)14(12)20)17-16(4,5)6/h17H,8-10H2,1-7H3.
What are the key properties of 2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one?
2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 296.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 167267612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).