2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one

C14H24N2OS — CID 139376681

IUPAC2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCNc1c(N(C)CCCCC(C)(C)C)c(=O)c1=S
InChIInChI=1S/C14H24N2OS/c1-14(2,3)8-6-7-9-16(5)11-10(15-4)13(18)12(11)17/h15H,6-9H2,1-5H3
InChIKeyCMLGJJJVZWJUEZ-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.35
Rot. Bonds6

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

2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 139376681) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID139376681
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCNc1c(N(C)CCCCC(C)(C)C)c(=O)c1=S
InChIInChI=1S/C14H24N2OS/c1-14(2,3)8-6-7-9-16(5)11-10(15-4)13(18)12(11)17/h15H,6-9H2,1-5H3
InChIKeyCMLGJJJVZWJUEZ-UHFFFAOYSA-N
XLogP3.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.35
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

2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146180675
3-amino-2-[5,5-dimethylhexyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180017
2-(tert-butylamino)-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 167267612
2-[tert-butyl(methyl)amino]-3-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 166507041
3-(dimethylamino)-4-[5,5-dimethylhexyl(methyl)amino]cyclobut-3-ene-1,2-dithione
CID 146180088
2-[4,4-dimethylpentyl(methyl)amino]-3-[3-(dioctylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 166507084
2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146179898
2-(diethylamino)-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179634
3-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 139376794
2-amino-3-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438702
3-amino-2-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one;bis(3-amino-2-[4,4-dimethylpentyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one);3-amino-2-(4,4-dimethylpentyl)-4-sulfanylidenecyclobut-2-en-1-one;3-(diethylamino)-2-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one;3-(dimethylamino)-2-[3,3-dimethylbutyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one;2-[3,3-dimethylbutyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one;2-[3,3-dimethylbutyl(methyl)amino]-3-[ethyl(methyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 167654850
2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 155281364

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one (CID 139376681) is 2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one is CNc1c(N(C)CCCCC(C)(C)C)c(=O)c1=S.
What is the InChIKey of 2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is CMLGJJJVZWJUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-14(2,3)8-6-7-9-16(5)11-10(15-4)13(18)12(11)17/h15H,6-9H2,1-5H3.
What are the key properties of 2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one?
2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 268.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 139376681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).