3-(4,4-dimethylpentylamino)-4-methylsulfanylcyclobut-3-ene-1,2-dione

C12H19NO2S — CID 166507064

IUPAC3-(4,4-dimethylpentylamino)-4-methylsulfanylcyclobut-3-ene-1,2-dione
SMILESCSc1c(NCCCC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C12H19NO2S/c1-12(2,3)6-5-7-13-8-9(14)10(15)11(8)16-4/h13H,5-7H2,1-4H3
InChIKeyZQHUSZCCCKKXRW-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.24
Rot. Bonds5

About 3-(4,4-dimethylpentylamino)-4-methylsulfanylcyclobut-3-ene-1,2-dione

3-(4,4-dimethylpentylamino)-4-methylsulfanylcyclobut-3-ene-1,2-dione (PubChem CID 166507064) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-(4,4-dimethylpentylamino)-4-methylsulfanylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4,4-dimethylpentylamino)-4-methylsulfanylcyclobut-3-ene-1,2-dione
PubChem CID166507064
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-(4,4-dimethylpentylamino)-4-methylsulfanylcyclobut-3-ene-1,2-dione
SMILESCSc1c(NCCCC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C12H19NO2S/c1-12(2,3)6-5-7-13-8-9(14)10(15)11(8)16-4/h13H,5-7H2,1-4H3
InChIKeyZQHUSZCCCKKXRW-UHFFFAOYSA-N
XLogP2.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 146180596
4,4-dimethyl-N-methylsulfanylpentan-1-amine
CID 134559123
N-(4,4-dimethylpentyl)-4-fluoroaniline
CID 69410381
ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione
CID 163381157
N-(4,4-dimethylpentyl)methanesulfonamide
CID 20776366
3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione
CID 167267062
3-(4,4-dimethylpentylamino)-4-(methylamino)cyclobutane-1,2-dione
CID 167418954
3-methyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dione
CID 139376668
3-(3,3-dimethylbutylamino)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146179632
N-(4,4-dimethylpentyl)-1H-pyrazol-5-amine
CID 20774380
2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146179898
N-(5,5-dimethylhexyl)methanesulfonamide
CID 20706690

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpentylamino)-4-methylsulfanylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4,4-dimethylpentylamino)-4-methylsulfanylcyclobut-3-ene-1,2-dione (CID 166507064) is 3-(4,4-dimethylpentylamino)-4-methylsulfanylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4,4-dimethylpentylamino)-4-methylsulfanylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4,4-dimethylpentylamino)-4-methylsulfanylcyclobut-3-ene-1,2-dione is CSc1c(NCCCC(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-(4,4-dimethylpentylamino)-4-methylsulfanylcyclobut-3-ene-1,2-dione?
The InChIKey is ZQHUSZCCCKKXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-12(2,3)6-5-7-13-8-9(14)10(15)11(8)16-4/h13H,5-7H2,1-4H3.
What are the key properties of 3-(4,4-dimethylpentylamino)-4-methylsulfanylcyclobut-3-ene-1,2-dione?
3-(4,4-dimethylpentylamino)-4-methylsulfanylcyclobut-3-ene-1,2-dione has a molecular weight of 241.36 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpentylamino)-4-methylsulfanylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 166507064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).